(5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal

C22H32O3 — CID 88676481

IUPAC(5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal
SMILESO=CCCC/C=C1/C[C@@H]2C(C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C22H32O3/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/h9,14,16,18-22,24-25H,1-8,10,13,15H2/b17-9-/t18-,19?,20+,21?,22-/m1/s1
InChIKeyDWWMJFWGQRCEIA-GEBDEEEXSA-N
MW344.50 g/mol
LogP3.63
Rot. Bonds5

About (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal

(5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal (PubChem CID 88676481) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal.

Molecular Properties

Compound Name(5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal
PubChem CID88676481
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal
SMILESO=CCCC/C=C1/C[C@@H]2C(C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C22H32O3/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/h9,14,16,18-22,24-25H,1-8,10,13,15H2/b17-9-/t18-,19?,20+,21?,22-/m1/s1
InChIKeyDWWMJFWGQRCEIA-GEBDEEEXSA-N
XLogP3.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal?
The IUPAC name of (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal (CID 88676481) is (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal.
What is the SMILES notation for (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal?
The canonical SMILES for (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal is O=CCCC/C=C1/C[C@@H]2C(C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12.
What is the InChIKey of (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal?
The InChIKey is DWWMJFWGQRCEIA-GEBDEEEXSA-N. The full InChI is InChI=1S/C22H32O3/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/h9,14,16,18-22,24-25H,1-8,10,13,15H2/b17-9-/t18-,19?,20+,21?,22-/m1/s1.
What are the key properties of (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal?
(5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal has a molecular weight of 344.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal is sourced from PubChem (CID 88676481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).