(2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol

C24H34O3 — CID 70487473

IUPAC(2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
SMILESC/C=C(/O)C/C=C\C[C@@H]1[C@H](CCC(O)C(C)c2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H34O3/c1-3-19(25)11-7-8-12-20-21(24-16-15-23(20)27-24)13-14-22(26)17(2)18-9-5-4-6-10-18/h3-10,17,20-26H,11-16H2,1-2H3/b8-7-,19-3+/t17?,20-,21+,22?,23-,24+/m1/s1
InChIKeyKXQRODDSZVUAEH-IHFYZJDKSA-N
MW370.53 g/mol
LogP5.52
Rot. Bonds9

About (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol

(2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol (PubChem CID 70487473) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol.

Molecular Properties

Compound Name(2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
PubChem CID70487473
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
SMILESC/C=C(/O)C/C=C\C[C@@H]1[C@H](CCC(O)C(C)c2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H34O3/c1-3-19(25)11-7-8-12-20-21(24-16-15-23(20)27-24)13-14-22(26)17(2)18-9-5-4-6-10-18/h3-10,17,20-26H,11-16H2,1-2H3/b8-7-,19-3+/t17?,20-,21+,22?,23-,24+/m1/s1
InChIKeyKXQRODDSZVUAEH-IHFYZJDKSA-N
XLogP5.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol with MolForge

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Related Compounds

7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
CID 70481532
(2E,5Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 70458443
(Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
CID 70481703
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
(E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol
CID 70482009
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56611133
(Z)-7-[(1S,2R,3S,4R)-3-[(E,3S,4S)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-4-enoic acid
CID 177428675
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
6-(oxolan-2-yl)-2-phenylhexan-3-ol
CID 65162298
(1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol
CID 56993061
1-(2-bicyclo[2.2.1]heptanyl)-3-phenylbutan-2-ol
CID 79557822

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol?
The IUPAC name of (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol (CID 70487473) is (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol.
What is the SMILES notation for (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol?
The canonical SMILES for (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol is C/C=C(/O)C/C=C\C[C@@H]1[C@H](CCC(O)C(C)c2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol?
The InChIKey is KXQRODDSZVUAEH-IHFYZJDKSA-N. The full InChI is InChI=1S/C24H34O3/c1-3-19(25)11-7-8-12-20-21(24-16-15-23(20)27-24)13-14-22(26)17(2)18-9-5-4-6-10-18/h3-10,17,20-26H,11-16H2,1-2H3/b8-7-,19-3+/t17?,20-,21+,22?,23-,24+/m1/s1.
What are the key properties of (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol?
(2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol has a molecular weight of 370.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol is sourced from PubChem (CID 70487473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).