(6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid

C26H38O3 — CID 153371334

IUPAC(6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid
SMILESCCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@]1(C)CC=C(C(=O)O)C[C@@H]21
InChIInChI=1S/C26H38O3/c1-7-8-9-10-14-24(2,3)19-11-12-20-21-16-18(23(27)28)13-15-26(21,6)25(4,5)29-22(20)17-19/h11-13,17,21H,7-10,14-16H2,1-6H3,(H,27,28)/t21-,26+/m0/s1
InChIKeyCRCIRMPLFQUODT-HFZDXXHNSA-N
MW398.59 g/mol
LogP7.00
Rot. Bonds7

About (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid

(6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid (PubChem CID 153371334) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid
PubChem CID153371334
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid
SMILESCCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@]1(C)CC=C(C(=O)O)C[C@@H]21
InChIInChI=1S/C26H38O3/c1-7-8-9-10-14-24(2,3)19-11-12-20-21-16-18(23(27)28)13-15-26(21,6)25(4,5)29-22(20)17-19/h11-13,17,21H,7-10,14-16H2,1-6H3,(H,27,28)/t21-,26+/m0/s1
InChIKeyCRCIRMPLFQUODT-HFZDXXHNSA-N
XLogP7.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 85285312
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371277
(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 91932463
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
[3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate
CID 90375377
1-[(2R,4S)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 70413207
(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142270119
N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide
CID 70609402
(6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371219
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089
1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 90808602
3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid
CID 158367496

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid?
The IUPAC name of (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid (CID 153371334) is (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid?
The canonical SMILES for (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid is CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@]1(C)CC=C(C(=O)O)C[C@@H]21.
What is the InChIKey of (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid?
The InChIKey is CRCIRMPLFQUODT-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H38O3/c1-7-8-9-10-14-24(2,3)19-11-12-20-21-16-18(23(27)28)13-15-26(21,6)25(4,5)29-22(20)17-19/h11-13,17,21H,7-10,14-16H2,1-6H3,(H,27,28)/t21-,26+/m0/s1.
What are the key properties of (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid?
(6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid has a molecular weight of 398.59 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 153371334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).