(1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol

C20H32O2 — CID 162849087

IUPAC(1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol
SMILESC=C1CC[C@H]2[C@](C)(CCC=C(C)C)CCC[C@@]23[C@@H](O)OC[C@@H]13
InChIInChI=1S/C20H32O2/c1-14(2)7-5-10-19(4)11-6-12-20-16(13-22-18(20)21)15(3)8-9-17(19)20/h7,16-18,21H,3,5-6,8-13H2,1-2,4H3/t16-,17-,18-,19+,20-/m0/s1
InChIKeyCNTQSPORMWRWPD-FSGKZVOOSA-N
MW304.47 g/mol
LogP4.84
Rot. Bonds3

About (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol

(1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol (PubChem CID 162849087) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol.

Molecular Properties

Compound Name(1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol
PubChem CID162849087
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol
SMILESC=C1CC[C@H]2[C@](C)(CCC=C(C)C)CCC[C@@]23[C@@H](O)OC[C@@H]13
InChIInChI=1S/C20H32O2/c1-14(2)7-5-10-19(4)11-6-12-20-16(13-22-18(20)21)15(3)8-9-17(19)20/h7,16-18,21H,3,5-6,8-13H2,1-2,4H3/t16-,17-,18-,19+,20-/m0/s1
InChIKeyCNTQSPORMWRWPD-FSGKZVOOSA-N
XLogP4.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol?
The IUPAC name of (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol (CID 162849087) is (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol.
What is the SMILES notation for (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol?
The canonical SMILES for (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol is C=C1CC[C@H]2[C@](C)(CCC=C(C)C)CCC[C@@]23[C@@H](O)OC[C@@H]13.
What is the InChIKey of (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol?
The InChIKey is CNTQSPORMWRWPD-FSGKZVOOSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)7-5-10-19(4)11-6-12-20-16(13-22-18(20)21)15(3)8-9-17(19)20/h7,16-18,21H,3,5-6,8-13H2,1-2,4H3/t16-,17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol?
(1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol has a molecular weight of 304.47 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS,7S,10aR)-7-methyl-4-methylidene-7-(4-methylpent-3-enyl)-3,3a,5,6,6a,8,9,10-octahydro-1H-benzo[h][2]benzofuran-1-ol is sourced from PubChem (CID 162849087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).