(4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran

C16H24O2 — CID 163027643

IUPAC(4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran
SMILESC=C1O[C@@]2(OC)C[C@@]3(C)CCCC[C@@H]3CC2=C1C
InChIInChI=1S/C16H24O2/c1-11-12(2)18-16(17-4)10-15(3)8-6-5-7-13(15)9-14(11)16/h13H,2,5-10H2,1,3-4H3/t13-,15-,16+/m1/s1
InChIKeyPVXKCPHTCXVMAV-BMFZPTHFSA-N
MW248.37 g/mol
LogP4.18
Rot. Bonds1

About (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran

(4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran (PubChem CID 163027643) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran.

Molecular Properties

Compound Name(4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran
PubChem CID163027643
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran
SMILESC=C1O[C@@]2(OC)C[C@@]3(C)CCCC[C@@H]3CC2=C1C
InChIInChI=1S/C16H24O2/c1-11-12(2)18-16(17-4)10-15(3)8-6-5-7-13(15)9-14(11)16/h13H,2,5-10H2,1,3-4H3/t13-,15-,16+/m1/s1
InChIKeyPVXKCPHTCXVMAV-BMFZPTHFSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran?
The IUPAC name of (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran (CID 163027643) is (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran.
What is the SMILES notation for (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran?
The canonical SMILES for (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran is C=C1O[C@@]2(OC)C[C@@]3(C)CCCC[C@@H]3CC2=C1C.
What is the InChIKey of (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran?
The InChIKey is PVXKCPHTCXVMAV-BMFZPTHFSA-N. The full InChI is InChI=1S/C16H24O2/c1-11-12(2)18-16(17-4)10-15(3)8-6-5-7-13(15)9-14(11)16/h13H,2,5-10H2,1,3-4H3/t13-,15-,16+/m1/s1.
What are the key properties of (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran?
(4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran has a molecular weight of 248.37 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran is sourced from PubChem (CID 163027643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).