(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate

C96H148O18 — CID 160773224

IUPAC(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C(CCO)[C@H]2COC=O.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C(CCOC=O)[C@H]2CO.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)OC[C@@H]21.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCOC(=O)C[C@@H]21
InChIInChI=1S/2C24H38O5.2C24H36O4/c1-6-7-8-9-11-23(2,3)17-13-20(27)22-18(15-25)19(10-12-28-16-26)24(4,5)29-21(22)14-17;1-6-7-8-9-11-23(2,3)17-13-20(27)22-18(15-28-16-26)19(10-12-25)24(4,5)29-21(22)14-17;1-6-7-8-9-12-23(2,3)16-13-19(25)22-17-15-27-21(26)11-10-18(17)24(4,5)28-20(22)14-16;1-6-7-8-9-11-23(2,3)16-13-19(25)22-17-15-21(26)27-12-10-18(17)24(4,5)28-20(22)14-16/h2*13-14,16,18-19,25,27H,6-12,15H2,1-5H3;2*13-14,17-18,25H,6-12,15H2,1-5H3/t2*18-,19?;2*17-,18?/m1111/s1
InChIKeyRZPFNSRXNAAGFM-FPNQLPGYSA-N
MW1590.22 g/mol
LogP21.83
Rot. Bonds34

About (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate

(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate (PubChem CID 160773224) has the molecular formula C96H148O18 and a molecular weight of 1590.22 g/mol. Its IUPAC name is (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate.

Molecular Properties

Compound Name(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate
PubChem CID160773224
Molecular FormulaC96H148O18
Molecular Weight1590.22 g/mol
Exact Mass1589.07
IUPAC Name(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C(CCO)[C@H]2COC=O.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C(CCOC=O)[C@H]2CO.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)OC[C@@H]21.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCOC(=O)C[C@@H]21
InChIInChI=1S/2C24H38O5.2C24H36O4/c1-6-7-8-9-11-23(2,3)17-13-20(27)22-18(15-25)19(10-12-28-16-26)24(4,5)29-21(22)14-17;1-6-7-8-9-11-23(2,3)17-13-20(27)22-18(15-28-16-26)19(10-12-25)24(4,5)29-21(22)14-17;1-6-7-8-9-12-23(2,3)16-13-19(25)22-17-15-27-21(26)11-10-18(17)24(4,5)28-20(22)14-16;1-6-7-8-9-11-23(2,3)16-13-19(25)22-17-15-21(26)27-12-10-18(17)24(4,5)28-20(22)14-16/h2*13-14,16,18-19,25,27H,6-12,15H2,1-5H3;2*13-14,17-18,25H,6-12,15H2,1-5H3/t2*18-,19?;2*17-,18?/m1111/s1
InChIKeyRZPFNSRXNAAGFM-FPNQLPGYSA-N
XLogP21.83
TPSA263.50 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001590.22
LogP ≤ 521.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate with MolForge

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Launch Full Analysis

Related Compounds

11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
CID 123445646
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
CID 14465379
3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid
CID 90001613
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate
CID 15433415
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 130237738
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate
CID 22807603
[(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate
CID 158653830
1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]hexan-1-one
CID 159687094

Frequently Asked Questions

What is the IUPAC name of (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate?
The IUPAC name of (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate (CID 160773224) is (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate.
What is the SMILES notation for (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate?
The canonical SMILES for (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C(CCO)[C@H]2COC=O.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C(CCOC=O)[C@H]2CO.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)OC[C@@H]21.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCOC(=O)C[C@@H]21.
What is the InChIKey of (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate?
The InChIKey is RZPFNSRXNAAGFM-FPNQLPGYSA-N. The full InChI is InChI=1S/2C24H38O5.2C24H36O4/c1-6-7-8-9-11-23(2,3)17-13-20(27)22-18(15-25)19(10-12-28-16-26)24(4,5)29-21(22)14-17;1-6-7-8-9-11-23(2,3)17-13-20(27)22-18(15-28-16-26)19(10-12-25)24(4,5)29-21(22)14-17;1-6-7-8-9-12-23(2,3)16-13-19(25)22-17-15-27-21(26)11-10-18(17)24(4,5)28-20(22)14-16;1-6-7-8-9-11-23(2,3)16-13-19(25)22-17-15-21(26)27-12-10-18(17)24(4,5)28-20(22)14-16/h2*13-14,16,18-19,25,27H,6-12,15H2,1-5H3;2*13-14,17-18,25H,6-12,15H2,1-5H3/t2*18-,19?;2*17-,18?/m1111/s1.
What are the key properties of (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate?
(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate has a molecular weight of 1590.22 g/mol, XLogP of 21.83, 34 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,3-c]chromen-3-one;(11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one;[(4R)-5-hydroxy-3-(2-hydroxyethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-4-yl]methyl formate;2-[(4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]ethyl formate is sourced from PubChem (CID 160773224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).