(4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal

C21H30O3 — CID 88658508

IUPAC(4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal
SMILESCC1/C(=C/CCC=O)[C@@H]2CC[C@H](O)[C@H](C#CC(O)C3CCCC3)[C@H]12
InChIInChI=1S/C21H30O3/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/h8,13-15,17-21,23-24H,2-7,9,12H2,1H3/b16-8-/t14?,17-,18-,19?,20-,21+/m0/s1
InChIKeySGOCHPKVPXRIAC-TVFXEEGMSA-N
MW330.47 g/mol
LogP3.10
Rot. Bonds4

About (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal

(4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal (PubChem CID 88658508) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal.

Molecular Properties

Compound Name(4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal
PubChem CID88658508
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal
SMILESCC1/C(=C/CCC=O)[C@@H]2CC[C@H](O)[C@H](C#CC(O)C3CCCC3)[C@H]12
InChIInChI=1S/C21H30O3/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/h8,13-15,17-21,23-24H,2-7,9,12H2,1H3/b16-8-/t14?,17-,18-,19?,20-,21+/m0/s1
InChIKeySGOCHPKVPXRIAC-TVFXEEGMSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.10
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 (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal?
The IUPAC name of (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal (CID 88658508) is (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal.
What is the SMILES notation for (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal?
The canonical SMILES for (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal is CC1/C(=C/CCC=O)[C@@H]2CC[C@H](O)[C@H](C#CC(O)C3CCCC3)[C@H]12.
What is the InChIKey of (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal?
The InChIKey is SGOCHPKVPXRIAC-TVFXEEGMSA-N. The full InChI is InChI=1S/C21H30O3/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/h8,13-15,17-21,23-24H,2-7,9,12H2,1H3/b16-8-/t14?,17-,18-,19?,20-,21+/m0/s1.
What are the key properties of (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal?
(4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal has a molecular weight of 330.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal is sourced from PubChem (CID 88658508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).