(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol

C21H32O3 — CID 56625387

IUPAC(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol
SMILESCC1C(=CCCCO)[C@@H]2CC[C@H](O)[C@@H](C#CC(O)C3CCCC3)[C@H]12
InChIInChI=1S/C21H32O3/c1-14-16(8-4-5-13-22)17-9-12-20(24)18(21(14)17)10-11-19(23)15-6-2-3-7-15/h8,14-15,17-24H,2-7,9,12-13H2,1H3/t14?,17-,18+,19?,20-,21+/m0/s1
InChIKeyUMGYQNWCWUAEIV-ZIHHITBBSA-N
MW332.48 g/mol
LogP2.89
Rot. Bonds4

About (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol

(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol (PubChem CID 56625387) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol.

Molecular Properties

Compound Name(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol
PubChem CID56625387
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol
SMILESCC1C(=CCCCO)[C@@H]2CC[C@H](O)[C@@H](C#CC(O)C3CCCC3)[C@H]12
InChIInChI=1S/C21H32O3/c1-14-16(8-4-5-13-22)17-9-12-20(24)18(21(14)17)10-11-19(23)15-6-2-3-7-15/h8,14-15,17-24H,2-7,9,12-13H2,1H3/t14?,17-,18+,19?,20-,21+/m0/s1
InChIKeyUMGYQNWCWUAEIV-ZIHHITBBSA-N
XLogP2.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol?
The IUPAC name of (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol (CID 56625387) is (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol.
What is the SMILES notation for (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol?
The canonical SMILES for (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol is CC1C(=CCCCO)[C@@H]2CC[C@H](O)[C@@H](C#CC(O)C3CCCC3)[C@H]12.
What is the InChIKey of (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol?
The InChIKey is UMGYQNWCWUAEIV-ZIHHITBBSA-N. The full InChI is InChI=1S/C21H32O3/c1-14-16(8-4-5-13-22)17-9-12-20(24)18(21(14)17)10-11-19(23)15-6-2-3-7-15/h8,14-15,17-24H,2-7,9,12-13H2,1H3/t14?,17-,18+,19?,20-,21+/m0/s1.
What are the key properties of (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol?
(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol has a molecular weight of 332.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol is sourced from PubChem (CID 56625387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).