(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol

C20H34O2 — CID 162937173

IUPAC(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol
SMILESC=CC[C@@H](O)CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H34O2/c1-6-8-15(21)9-10-16-14(2)13-17(22)18-19(3,4)11-7-12-20(16,18)5/h6,15-18,21-22H,1-2,7-13H2,3-5H3/t15-,16+,17+,18+,20-/m1/s1
InChIKeyOFUDNTAMPZZAGY-AISVETHESA-N
MW306.49 g/mol
LogP4.47
Rot. Bonds5

About (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol

(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol (PubChem CID 162937173) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol
PubChem CID162937173
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol
SMILESC=CC[C@@H](O)CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H34O2/c1-6-8-15(21)9-10-16-14(2)13-17(22)18-19(3,4)11-7-12-20(16,18)5/h6,15-18,21-22H,1-2,7-13H2,3-5H3/t15-,16+,17+,18+,20-/m1/s1
InChIKeyOFUDNTAMPZZAGY-AISVETHESA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol?
The IUPAC name of (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol (CID 162937173) is (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol?
The canonical SMILES for (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol is C=CC[C@@H](O)CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol?
The InChIKey is OFUDNTAMPZZAGY-AISVETHESA-N. The full InChI is InChI=1S/C20H34O2/c1-6-8-15(21)9-10-16-14(2)13-17(22)18-19(3,4)11-7-12-20(16,18)5/h6,15-18,21-22H,1-2,7-13H2,3-5H3/t15-,16+,17+,18+,20-/m1/s1.
What are the key properties of (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol?
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 162937173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).