(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol

C20H34O3 — CID 58725484

IUPAC(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
SMILESC=C[C@@](C)(O)CC[C@H]1C2(CO2)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C20H34O3/c1-6-18(4,22)11-8-15-19(5)10-7-9-17(2,3)16(19)14(21)12-20(15)13-23-20/h6,14-16,21-22H,1,7-13H2,2-5H3/t14-,15+,16-,18+,19+,20?/m0/s1
InChIKeyCHBPJFWUTPOTDL-CCDFHJRWSA-N
MW322.49 g/mol
LogP3.69
Rot. Bonds4

About (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol

(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol (PubChem CID 58725484) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol.

Molecular Properties

Compound Name(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
PubChem CID58725484
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
SMILESC=C[C@@](C)(O)CC[C@H]1C2(CO2)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C20H34O3/c1-6-18(4,22)11-8-15-19(5)10-7-9-17(2,3)16(19)14(21)12-20(15)13-23-20/h6,14-16,21-22H,1,7-13H2,2-5H3/t14-,15+,16-,18+,19+,20?/m0/s1
InChIKeyCHBPJFWUTPOTDL-CCDFHJRWSA-N
XLogP3.69
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol?
The IUPAC name of (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol (CID 58725484) is (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol.
What is the SMILES notation for (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol?
The canonical SMILES for (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol is C=C[C@@](C)(O)CC[C@H]1C2(CO2)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C.
What is the InChIKey of (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol?
The InChIKey is CHBPJFWUTPOTDL-CCDFHJRWSA-N. The full InChI is InChI=1S/C20H34O3/c1-6-18(4,22)11-8-15-19(5)10-7-9-17(2,3)16(19)14(21)12-20(15)13-23-20/h6,14-16,21-22H,1,7-13H2,2-5H3/t14-,15+,16-,18+,19+,20?/m0/s1.
What are the key properties of (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol?
(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol has a molecular weight of 322.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol is sourced from PubChem (CID 58725484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).