7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol

C23H34O3 — CID 54539932

IUPAC7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol
SMILESOCC=CCCCC[C@@H]1[C@H](CCC(O)Cc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H34O3/c24-16-8-3-1-2-7-11-20-21(23-15-14-22(20)26-23)13-12-19(25)17-18-9-5-4-6-10-18/h3-6,8-10,19-25H,1-2,7,11-17H2/t19?,20-,21+,22-,23+/m1/s1
InChIKeyZCKYTQSOKJBMFI-NQNKTMCVSA-N
MW358.52 g/mol
LogP4.27
Rot. Bonds11

About 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol

7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol (PubChem CID 54539932) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol
PubChem CID54539932
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol
SMILESOCC=CCCCC[C@@H]1[C@H](CCC(O)Cc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C23H34O3/c24-16-8-3-1-2-7-11-20-21(23-15-14-22(20)26-23)13-12-19(25)17-18-9-5-4-6-10-18/h3-6,8-10,19-25H,1-2,7,11-17H2/t19?,20-,21+,22-,23+/m1/s1
InChIKeyZCKYTQSOKJBMFI-NQNKTMCVSA-N
XLogP4.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol (CID 54539932) is 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol is OCC=CCCCC[C@@H]1[C@H](CCC(O)Cc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol?
The InChIKey is ZCKYTQSOKJBMFI-NQNKTMCVSA-N. The full InChI is InChI=1S/C23H34O3/c24-16-8-3-1-2-7-11-20-21(23-15-14-22(20)26-23)13-12-19(25)17-18-9-5-4-6-10-18/h3-6,8-10,19-25H,1-2,7,11-17H2/t19?,20-,21+,22-,23+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol?
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol has a molecular weight of 358.52 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol is sourced from PubChem (CID 54539932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).