(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene

C25H38O2 — CID 44581105

IUPAC(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C25H38O2/c1-8-9-10-13-24(3,4)18-15-21(26-7)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20H,8-13H2,1-7H3/t19-,20-/m1/s1
InChIKeyPUBXDTLETUTKIJ-WOJBJXKFSA-N
MW370.58 g/mol
LogP7.16
Rot. Bonds6

About (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene

(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene (PubChem CID 44581105) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
PubChem CID44581105
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C25H38O2/c1-8-9-10-13-24(3,4)18-15-21(26-7)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20H,8-13H2,1-7H3/t19-,20-/m1/s1
InChIKeyPUBXDTLETUTKIJ-WOJBJXKFSA-N
XLogP7.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.16
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The IUPAC name of (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene (CID 44581105) is (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The canonical SMILES for (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene is CCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The InChIKey is PUBXDTLETUTKIJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H38O2/c1-8-9-10-13-24(3,4)18-15-21(26-7)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20H,8-13H2,1-7H3/t19-,20-/m1/s1.
What are the key properties of (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene?
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene has a molecular weight of 370.58 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 44581105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).