(4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol

C20H34O2 — CID 15275882

IUPAC(4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
SMILESC=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@]2(O)C(C)(C)CCC[C@@]12C
InChIInChI=1S/C20H34O2/c1-7-18(5,21)13-10-16-15(2)9-14-20(22)17(3,4)11-8-12-19(16,20)6/h7,16,21-22H,1-2,8-14H2,3-6H3/t16-,18+,19+,20+/m1/s1
InChIKeyCZCYRFLKTKSNNP-GTAWCEEGSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds4

About (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol

(4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol (PubChem CID 15275882) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol.

Molecular Properties

Compound Name(4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
PubChem CID15275882
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
SMILESC=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@]2(O)C(C)(C)CCC[C@@]12C
InChIInChI=1S/C20H34O2/c1-7-18(5,21)13-10-16-15(2)9-14-20(22)17(3,4)11-8-12-19(16,20)6/h7,16,21-22H,1-2,8-14H2,3-6H3/t16-,18+,19+,20+/m1/s1
InChIKeyCZCYRFLKTKSNNP-GTAWCEEGSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol with MolForge

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Related Compounds

8-(3-hydroxy-3-methylpent-4-enyl)-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
CID 163094722
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol
CID 163107799
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(3S)-5-[(5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 6708597
5-[8a-(hydroxymethyl)-5-methyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 557141
5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 23425299
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880
(3S)-5-[(1S,6R,8aS)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 162959702
(2S,4aR,8S,8aS)-8-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
CID 163092938
(1S,4aR,7R)-7-hydroxy-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 71539391
5-(2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 91611480

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol?
The IUPAC name of (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol (CID 15275882) is (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol.
What is the SMILES notation for (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol?
The canonical SMILES for (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol is C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@]2(O)C(C)(C)CCC[C@@]12C.
What is the InChIKey of (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol?
The InChIKey is CZCYRFLKTKSNNP-GTAWCEEGSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-18(5,21)13-10-16-15(2)9-14-20(22)17(3,4)11-8-12-19(16,20)6/h7,16,21-22H,1-2,8-14H2,3-6H3/t16-,18+,19+,20+/m1/s1.
What are the key properties of (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol?
(4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol is sourced from PubChem (CID 15275882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).