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

C21H30O — CID 58682997

IUPAC(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIInChI=1S/C21H30O/c1-5-6-7-8-16-10-11-17-18-13-15(2)9-12-19(18)21(3,4)22-20(17)14-16/h9-11,14,18-19H,5-8,12-13H2,1-4H3/t18-,19+/m0/s1
InChIKeyMRLLOLSGDYQJHB-RBUKOAKNSA-N
MW298.47 g/mol
LogP6.03
Rot. Bonds4

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

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (PubChem CID 58682997) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
PubChem CID58682997
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIInChI=1S/C21H30O/c1-5-6-7-8-16-10-11-17-18-13-15(2)9-12-19(18)21(3,4)22-20(17)14-16/h9-11,14,18-19H,5-8,12-13H2,1-4H3/t18-,19+/m0/s1
InChIKeyMRLLOLSGDYQJHB-RBUKOAKNSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.03
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)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (CID 58682997) is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The canonical SMILES for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21.
What is the InChIKey of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The InChIKey is MRLLOLSGDYQJHB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30O/c1-5-6-7-8-16-10-11-17-18-13-15(2)9-12-19(18)21(3,4)22-20(17)14-16/h9-11,14,18-19H,5-8,12-13H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene has a molecular weight of 298.47 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 58682997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).