(5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid

C20H30O3 — CID 88675904

IUPAC(5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
SMILESO=C(O)CC=C/C=C\C[C@H]1[C@@H](CC2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H30O3/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)23-19)14-15-8-4-3-5-9-15/h1-2,6-7,15-19H,3-5,8-14H2,(H,21,22)/b6-1-,7-2?/t16-,17+,18-,19+/m0/s1
InChIKeyMIYTTXUBUWKBKP-MZTLBCBASA-N
MW318.46 g/mol
LogP4.73
Rot. Bonds7

About (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid

(5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid (PubChem CID 88675904) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid.

Molecular Properties

Compound Name(5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
PubChem CID88675904
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
SMILESO=C(O)CC=C/C=C\C[C@H]1[C@@H](CC2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H30O3/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)23-19)14-15-8-4-3-5-9-15/h1-2,6-7,15-19H,3-5,8-14H2,(H,21,22)/b6-1-,7-2?/t16-,17+,18-,19+/m0/s1
InChIKeyMIYTTXUBUWKBKP-MZTLBCBASA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676002
(5Z)-7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676039
(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88704941
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54279303
(Z)-7-[(1R,2R,3S,4S)-3-(cyclopentylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510167
(Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482036
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
(Z)-7-[(1R,2S,3S,4S)-3-[(E)-4-cyclopentyl-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70449413
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56631227
7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57082463
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
The IUPAC name of (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid (CID 88675904) is (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid.
What is the SMILES notation for (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
The canonical SMILES for (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid is O=C(O)CC=C/C=C\C[C@H]1[C@@H](CC2CCCCC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
The InChIKey is MIYTTXUBUWKBKP-MZTLBCBASA-N. The full InChI is InChI=1S/C20H30O3/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)23-19)14-15-8-4-3-5-9-15/h1-2,6-7,15-19H,3-5,8-14H2,(H,21,22)/b6-1-,7-2?/t16-,17+,18-,19+/m0/s1.
What are the key properties of (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
(5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid has a molecular weight of 318.46 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid is sourced from PubChem (CID 88675904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).