(3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene

C16H22O2 — CID 134997118

IUPAC(3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene
SMILESCOC1=C(OC)[C@@H]2C3=C(CCC=C3CC[C@@H]2C)C1
InChIInChI=1S/C16H22O2/c1-10-7-8-11-5-4-6-12-9-13(17-2)16(18-3)14(10)15(11)12/h5,10,14H,4,6-9H2,1-3H3/t10-,14-/m0/s1
InChIKeyRNVYGPURVBUDDM-HZMBPMFUSA-N
MW246.35 g/mol
LogP3.96
Rot. Bonds2

About (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene

(3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene (PubChem CID 134997118) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene.

Molecular Properties

Compound Name(3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene
PubChem CID134997118
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene
SMILESCOC1=C(OC)[C@@H]2C3=C(CCC=C3CC[C@@H]2C)C1
InChIInChI=1S/C16H22O2/c1-10-7-8-11-5-4-6-12-9-13(17-2)16(18-3)14(10)15(11)12/h5,10,14H,4,6-9H2,1-3H3/t10-,14-/m0/s1
InChIKeyRNVYGPURVBUDDM-HZMBPMFUSA-N
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene?
The IUPAC name of (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene (CID 134997118) is (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene.
What is the SMILES notation for (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene?
The canonical SMILES for (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene is COC1=C(OC)[C@@H]2C3=C(CCC=C3CC[C@@H]2C)C1.
What is the InChIKey of (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene?
The InChIKey is RNVYGPURVBUDDM-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H22O2/c1-10-7-8-11-5-4-6-12-9-13(17-2)16(18-3)14(10)15(11)12/h5,10,14H,4,6-9H2,1-3H3/t10-,14-/m0/s1.
What are the key properties of (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene?
(3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene has a molecular weight of 246.35 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-4,5-dimethoxy-3-methyl-2,3,3a,6,7,8-hexahydro-1H-phenalene is sourced from PubChem (CID 134997118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).