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

C22H32O2 — CID 3082445

IUPAC(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H32O2/c1-6-7-8-9-16-13-19(23-5)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1
InChIKeyFJRQDVCLUUZSIG-QZTJIDSGSA-N
MW328.50 g/mol
LogP6.04
Rot. Bonds5

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

(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene (PubChem CID 3082445) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
PubChem CID3082445
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C22H32O2/c1-6-7-8-9-16-13-19(23-5)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1
InChIKeyFJRQDVCLUUZSIG-QZTJIDSGSA-N
XLogP6.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.04
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-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The IUPAC name of (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene (CID 3082445) is (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The canonical SMILES for (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene is CCCCCc1cc(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-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The InChIKey is FJRQDVCLUUZSIG-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H32O2/c1-6-7-8-9-16-13-19(23-5)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene has a molecular weight of 328.50 g/mol, XLogP of 6.04, 5 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-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 3082445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).