(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate

C25H37O3- — CID 145498047

IUPAC(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate
SMILESCCCCCCC(C)(C)c1cc([O-])c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIInChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/p-1/t19-,20-/m0/s1
InChIKeySSQJFGMEZBFMNV-PMACEKPBSA-M
MW385.57 g/mol
LogP5.59
Rot. Bonds7

About (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate

(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate (PubChem CID 145498047) has the molecular formula C25H37O3- and a molecular weight of 385.57 g/mol. Its IUPAC name is (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate.

Molecular Properties

Compound Name(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate
PubChem CID145498047
Molecular FormulaC25H37O3-
Molecular Weight385.57 g/mol
Exact Mass385.27
IUPAC Name(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate
SMILESCCCCCCC(C)(C)c1cc([O-])c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIInChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/p-1/t19-,20-/m0/s1
InChIKeySSQJFGMEZBFMNV-PMACEKPBSA-M
XLogP5.59
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 69411821
[5-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-methylhexyl] nitrate
CID 118620350
N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide
CID 59086230
(6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10296906
(6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(1,2,4-triazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10181579
(6aS)-9-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59086208
[(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
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate
CID 10576770
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-nonyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10340138
(6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59086220
4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid
CID 100998772

Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate?
The IUPAC name of (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate (CID 145498047) is (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate.
What is the SMILES notation for (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate?
The canonical SMILES for (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate is CCCCCCC(C)(C)c1cc([O-])c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21.
What is the InChIKey of (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate?
The InChIKey is SSQJFGMEZBFMNV-PMACEKPBSA-M. The full InChI is InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/p-1/t19-,20-/m0/s1.
What are the key properties of (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate?
(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate has a molecular weight of 385.57 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate is sourced from PubChem (CID 145498047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).