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

C22H34O4 — CID 56631227

IUPAC7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
SMILESO=C(O)C=CCC=CC[C@H]1[C@@H](CCC(O)C2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H34O4/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6-7,11,16-21,23H,2-5,8-10,12-15H2,(H,24,25)/t17-,18+,19?,20-,21+/m0/s1
InChIKeySIFOLAJRTUKRGJ-SPYJTGKRSA-N
MW362.51 g/mol
LogP4.48
Rot. Bonds9

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

7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid (PubChem CID 56631227) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
PubChem CID56631227
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
SMILESO=C(O)C=CCC=CC[C@H]1[C@@H](CCC(O)C2CCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H34O4/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6-7,11,16-21,23H,2-5,8-10,12-15H2,(H,24,25)/t17-,18+,19?,20-,21+/m0/s1
InChIKeySIFOLAJRTUKRGJ-SPYJTGKRSA-N
XLogP4.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

SQ 27986
CID 6439022
(Z)-7-[3-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44294134
7-(3-(3-Cyclohexyl-3-hydroxy-1-propenyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid
CID 44144480
(Z)-7-[3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44208931
(E)-7-[3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 13520991
2-[2-[(1S,2S,3R,4R)-3-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]acetic acid
CID 18597558
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyhept-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597568
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597569
4-[2-[(1R,2R,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597572
5-[[(1R,2S,3S,4S)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 18597579
6-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]hexanoic acid
CID 18597581
(E)-7-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
CID 18599399

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
The IUPAC name of 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) is 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid is O=C(O)C=CCC=CC[C@H]1[C@@H](CCC(O)C2CCCCC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
The InChIKey is SIFOLAJRTUKRGJ-SPYJTGKRSA-N. The full InChI is InChI=1S/C22H34O4/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6-7,11,16-21,23H,2-5,8-10,12-15H2,(H,24,25)/t17-,18+,19?,20-,21+/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid is sourced from PubChem (CID 56631227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).