(3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol

C20H34O — CID 91747131

IUPAC(3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
SMILESC=CC(=C)CC[C@@H]1[C@H](C)C(O)CC2C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H34O/c1-7-14(2)9-10-16-15(3)17(21)13-18-19(4,5)11-8-12-20(16,18)6/h7,15-18,21H,1-2,8-13H2,3-6H3/t15-,16+,17?,18?,20-/m0/s1
InChIKeyQOHASKVMQCQLLB-PELKOZEMSA-N
MW290.49 g/mol
LogP5.36
Rot. Bonds4

About (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol

(3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol (PubChem CID 91747131) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
PubChem CID91747131
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
SMILESC=CC(=C)CC[C@@H]1[C@H](C)C(O)CC2C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H34O/c1-7-14(2)9-10-16-15(3)17(21)13-18-19(4,5)11-8-12-20(16,18)6/h7,15-18,21H,1-2,8-13H2,3-6H3/t15-,16+,17?,18?,20-/m0/s1
InChIKeyQOHASKVMQCQLLB-PELKOZEMSA-N
XLogP5.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 20598214
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
3,4,4a,8,8-pentamethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 71336816
(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol
CID 102471984
(1R,2S,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 15452483
(7R)-2,2,6-trimethylbicyclo[4.2.0]octan-7-ol
CID 89331828
(2R,3S,4R,4aS,8aS)-4-(2-hydroxyethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
CID 10869375
methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162959988
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 124521290
(1S,2R,4aS,8aR)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 101048550
(1S,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 10955280

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
The IUPAC name of (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol (CID 91747131) is (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
The canonical SMILES for (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol is C=CC(=C)CC[C@@H]1[C@H](C)C(O)CC2C(C)(C)CCC[C@]21C.
What is the InChIKey of (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
The InChIKey is QOHASKVMQCQLLB-PELKOZEMSA-N. The full InChI is InChI=1S/C20H34O/c1-7-14(2)9-10-16-15(3)17(21)13-18-19(4,5)11-8-12-20(16,18)6/h7,15-18,21H,1-2,8-13H2,3-6H3/t15-,16+,17?,18?,20-/m0/s1.
What are the key properties of (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
(3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol has a molecular weight of 290.49 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 91747131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).