(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol

C22H34O3 — CID 57084641

IUPAC(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol
SMILESOCCCCC=C1C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C22H34O3/c23-14-6-2-5-9-17-15-20-18(17)10-13-22(25)19(20)11-12-21(24)16-7-3-1-4-8-16/h9,16,18-25H,1-8,10,13-15H2/t18-,19-,20+,21?,22-/m1/s1
InChIKeyCQRLHHPXZXGOOO-ZHXVYXOISA-N
MW346.51 g/mol
LogP3.43
Rot. Bonds5

About (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol

(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol (PubChem CID 57084641) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol
PubChem CID57084641
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol
SMILESOCCCCC=C1C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C22H34O3/c23-14-6-2-5-9-17-15-20-18(17)10-13-22(25)19(20)11-12-21(24)16-7-3-1-4-8-16/h9,16,18-25H,1-8,10,13-15H2/t18-,19-,20+,21?,22-/m1/s1
InChIKeyCQRLHHPXZXGOOO-ZHXVYXOISA-N
XLogP3.43
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.43
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 (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol?
The IUPAC name of (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol (CID 57084641) is (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol.
What is the SMILES notation for (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol?
The canonical SMILES for (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol is OCCCCC=C1C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12.
What is the InChIKey of (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol?
The InChIKey is CQRLHHPXZXGOOO-ZHXVYXOISA-N. The full InChI is InChI=1S/C22H34O3/c23-14-6-2-5-9-17-15-20-18(17)10-13-22(25)19(20)11-12-21(24)16-7-3-1-4-8-16/h9,16,18-25H,1-8,10,13-15H2/t18-,19-,20+,21?,22-/m1/s1.
What are the key properties of (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol?
(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol has a molecular weight of 346.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-7-(5-hydroxypentylidene)bicyclo[4.2.0]octan-3-ol is sourced from PubChem (CID 57084641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).