(2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran

C26H36O — CID 155546285

IUPAC(2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran
SMILESC=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H36O/c1-18(2)15-21-17-26(5)23-12-11-19(3)22(16-20-9-7-6-8-10-20)25(23,4)14-13-24(26)27-21/h6-10,15,21-24H,3,11-14,16-17H2,1-2,4-5H3/t21-,22-,23-,24+,25-,26+/m1/s1
InChIKeyLFRCXHVZBMHBGX-VMKZMFFZSA-N
MW364.57 g/mol
LogP6.74
Rot. Bonds3

About (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran

(2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran (PubChem CID 155546285) has the molecular formula C26H36O and a molecular weight of 364.57 g/mol. Its IUPAC name is (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran
PubChem CID155546285
Molecular FormulaC26H36O
Molecular Weight364.57 g/mol
Exact Mass364.28
IUPAC Name(2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran
SMILESC=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H36O/c1-18(2)15-21-17-26(5)23-12-11-19(3)22(16-20-9-7-6-8-10-20)25(23,4)14-13-24(26)27-21/h6-10,15,21-24H,3,11-14,16-17H2,1-2,4-5H3/t21-,22-,23-,24+,25-,26+/m1/s1
InChIKeyLFRCXHVZBMHBGX-VMKZMFFZSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran?
The IUPAC name of (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran (CID 155546285) is (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran.
What is the SMILES notation for (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran?
The canonical SMILES for (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran is C=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran?
The InChIKey is LFRCXHVZBMHBGX-VMKZMFFZSA-N. The full InChI is InChI=1S/C26H36O/c1-18(2)15-21-17-26(5)23-12-11-19(3)22(16-20-9-7-6-8-10-20)25(23,4)14-13-24(26)27-21/h6-10,15,21-24H,3,11-14,16-17H2,1-2,4-5H3/t21-,22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran?
(2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran has a molecular weight of 364.57 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5aR,6R,9aR,9bS)-6-benzyl-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran is sourced from PubChem (CID 155546285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).