(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol

C24H36O2 — CID 170610367

IUPAC(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C24H36O2/c1-6-7-8-9-12-24(4,5)18-14-21(25)23-20-13-16(2)10-11-19(20)17(3)26-22(23)15-18/h13-15,17,19-20,25H,6-12H2,1-5H3/t17?,19-,20+/m0/s1
InChIKeyUOOIDLMCKOPMPD-ZYJPSCNZSA-N
MW356.55 g/mol
LogP6.86
Rot. Bonds6

About (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol

(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol (PubChem CID 170610367) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
PubChem CID170610367
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C24H36O2/c1-6-7-8-9-12-24(4,5)18-14-21(25)23-20-13-16(2)10-11-19(20)17(3)26-22(23)15-18/h13-15,17,19-20,25H,6-12H2,1-5H3/t17?,19-,20+/m0/s1
InChIKeyUOOIDLMCKOPMPD-ZYJPSCNZSA-N
XLogP6.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871
2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
CID 155118805
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 12000974
7,7-dimethyl-3-(2-methyloctan-2-yl)-6,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
CID 57434781
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
CID 14465379
2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
CID 145231065
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
(6Z)-6-hydroxyimino-3-(2-methylheptan-2-yl)-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
CID 12000975
3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol
CID 12000709
[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate
CID 118620547

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol (CID 170610367) is (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol?
The InChIKey is UOOIDLMCKOPMPD-ZYJPSCNZSA-N. The full InChI is InChI=1S/C24H36O2/c1-6-7-8-9-12-24(4,5)18-14-21(25)23-20-13-16(2)10-11-19(20)17(3)26-22(23)15-18/h13-15,17,19-20,25H,6-12H2,1-5H3/t17?,19-,20+/m0/s1.
What are the key properties of (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol?
(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol has a molecular weight of 356.55 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol is sourced from PubChem (CID 170610367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).