(1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one

C21H34O3 — CID 57261658

IUPAC(1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one
SMILESCC1C(=O)[C@]2(C(C)C)CC[C@H](O)[C@@H](C=C[C@@H](O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C21H34O3/c1-13(2)21-12-11-18(23)16(19(21)14(3)20(21)24)9-10-17(22)15-7-5-4-6-8-15/h9-10,13-19,22-23H,4-8,11-12H2,1-3H3/t14?,16-,17-,18+,19-,21+/m1/s1
InChIKeyHGAJKNNGTWKQAP-ZBXOBVEDSA-N
MW334.50 g/mol
LogP3.73
Rot. Bonds4

About (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one

(1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one (PubChem CID 57261658) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one
PubChem CID57261658
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one
SMILESCC1C(=O)[C@]2(C(C)C)CC[C@H](O)[C@@H](C=C[C@@H](O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C21H34O3/c1-13(2)21-12-11-18(23)16(19(21)14(3)20(21)24)9-10-17(22)15-7-5-4-6-8-15/h9-10,13-19,22-23H,4-8,11-12H2,1-3H3/t14?,16-,17-,18+,19-,21+/m1/s1
InChIKeyHGAJKNNGTWKQAP-ZBXOBVEDSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one (CID 57261658) is (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one is CC1C(=O)[C@]2(C(C)C)CC[C@H](O)[C@@H](C=C[C@@H](O)C3CCCCC3)[C@@H]12.
What is the InChIKey of (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one?
The InChIKey is HGAJKNNGTWKQAP-ZBXOBVEDSA-N. The full InChI is InChI=1S/C21H34O3/c1-13(2)21-12-11-18(23)16(19(21)14(3)20(21)24)9-10-17(22)15-7-5-4-6-8-15/h9-10,13-19,22-23H,4-8,11-12H2,1-3H3/t14?,16-,17-,18+,19-,21+/m1/s1.
What are the key properties of (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one?
(1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one has a molecular weight of 334.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 57261658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).