(1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene

C22H34O2 — CID 11045787

IUPAC(1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
SMILESCOc1c(C)c2c3c(c1OC)[C@H](C)CC[C@@H]3[C@@H](C)C[C@@H]2CC(C)C
InChIInChI=1S/C22H34O2/c1-12(2)10-16-11-14(4)17-9-8-13(3)18-20(17)19(16)15(5)21(23-6)22(18)24-7/h12-14,16-17H,8-11H2,1-7H3/t13-,14+,16+,17-/m1/s1
InChIKeyIKLNPCURYBLFHI-YQFWSFKMSA-N
MW330.51 g/mol
LogP6.16
Rot. Bonds4

About (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene

(1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene (PubChem CID 11045787) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene.

Molecular Properties

Compound Name(1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
PubChem CID11045787
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
SMILESCOc1c(C)c2c3c(c1OC)[C@H](C)CC[C@@H]3[C@@H](C)C[C@@H]2CC(C)C
InChIInChI=1S/C22H34O2/c1-12(2)10-16-11-14(4)17-9-8-13(3)18-20(17)19(16)15(5)21(23-6)22(18)24-7/h12-14,16-17H,8-11H2,1-7H3/t13-,14+,16+,17-/m1/s1
InChIKeyIKLNPCURYBLFHI-YQFWSFKMSA-N
XLogP6.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene?
The IUPAC name of (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene (CID 11045787) is (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene.
What is the SMILES notation for (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene?
The canonical SMILES for (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene is COc1c(C)c2c3c(c1OC)[C@H](C)CC[C@@H]3[C@@H](C)C[C@@H]2CC(C)C.
What is the InChIKey of (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene?
The InChIKey is IKLNPCURYBLFHI-YQFWSFKMSA-N. The full InChI is InChI=1S/C22H34O2/c1-12(2)10-16-11-14(4)17-9-8-13(3)18-20(17)19(16)15(5)21(23-6)22(18)24-7/h12-14,16-17H,8-11H2,1-7H3/t13-,14+,16+,17-/m1/s1.
What are the key properties of (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene?
(1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene has a molecular weight of 330.51 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6R)-7,8-dimethoxy-3,6,9-trimethyl-1-(2-methylpropyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene is sourced from PubChem (CID 11045787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).