(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

C25H38O — CID 71452701

IUPAC(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
SMILESCC1=CC[C@@H]2[C@@H](C1)c1ccc(CCCCCC(C)(C)C)cc1OC2(C)C
InChIInChI=1S/C25H38O/c1-18-11-14-22-21(16-18)20-13-12-19(17-23(20)26-25(22,5)6)10-8-7-9-15-24(2,3)4/h11-13,17,21-22H,7-10,14-16H2,1-6H3/t21-,22+/m0/s1
InChIKeyBEBBFNSWULOPQQ-FCHUYYIVSA-N
MW354.58 g/mol
LogP7.45
Rot. Bonds5

About (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (PubChem CID 71452701) has the molecular formula C25H38O and a molecular weight of 354.58 g/mol. Its IUPAC name is (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
PubChem CID71452701
Molecular FormulaC25H38O
Molecular Weight354.58 g/mol
Exact Mass354.29
IUPAC Name(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
SMILESCC1=CC[C@@H]2[C@@H](C1)c1ccc(CCCCCC(C)(C)C)cc1OC2(C)C
InChIInChI=1S/C25H38O/c1-18-11-14-22-21(16-18)20-13-12-19(17-23(20)26-25(22,5)6)10-8-7-9-15-24(2,3)4/h11-13,17,21-22H,7-10,14-16H2,1-6H3/t21-,22+/m0/s1
InChIKeyBEBBFNSWULOPQQ-FCHUYYIVSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The IUPAC name of (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (CID 71452701) is (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The canonical SMILES for (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is CC1=CC[C@@H]2[C@@H](C1)c1ccc(CCCCCC(C)(C)C)cc1OC2(C)C.
What is the InChIKey of (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The InChIKey is BEBBFNSWULOPQQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H38O/c1-18-11-14-22-21(16-18)20-13-12-19(17-23(20)26-25(22,5)6)10-8-7-9-15-24(2,3)4/h11-13,17,21-22H,7-10,14-16H2,1-6H3/t21-,22+/m0/s1.
What are the key properties of (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene has a molecular weight of 354.58 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-3-(6,6-dimethylheptyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 71452701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).