(6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene

C22H32O — CID 24837518

IUPAC(6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h9-10,13-14,18-19H,7-8,11-12H2,1-6H3/t18-,19+/m0/s1
InChIKeyLCKMWFBVBATZPO-RBUKOAKNSA-N
MW312.50 g/mol
LogP6.38
Rot. Bonds3

About (6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene

(6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene (PubChem CID 24837518) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
PubChem CID24837518
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name(6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h9-10,13-14,18-19H,7-8,11-12H2,1-6H3/t18-,19+/m0/s1
InChIKeyLCKMWFBVBATZPO-RBUKOAKNSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene (CID 24837518) is (6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The canonical SMILES for (6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene is CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of (6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The InChIKey is LCKMWFBVBATZPO-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h9-10,13-14,18-19H,7-8,11-12H2,1-6H3/t18-,19+/m0/s1.
What are the key properties of (6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene?
(6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene has a molecular weight of 312.50 g/mol, XLogP of 6.38, 3 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-(2-methylpentan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 24837518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).