(Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol

C22H32O3 — CID 70481703

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
SMILESOCCCC/C=C\C[C@H]1[C@@H](CCC(O)c2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H32O3/c23-16-8-3-1-2-7-11-18-19(22-15-14-21(18)25-22)12-13-20(24)17-9-5-4-6-10-17/h2,4-7,9-10,18-24H,1,3,8,11-16H2/b7-2-/t18-,19+,20?,21-,22+/m0/s1
InChIKeySFIMMLAWCNRALT-IAJJVSBXSA-N
MW344.50 g/mol
LogP4.40
Rot. Bonds10

About (Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol

(Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol (PubChem CID 70481703) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
PubChem CID70481703
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
SMILESOCCCC/C=C\C[C@H]1[C@@H](CCC(O)c2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H32O3/c23-16-8-3-1-2-7-11-18-19(22-15-14-21(18)25-22)12-13-20(24)17-9-5-4-6-10-17/h2,4-7,9-10,18-24H,1,3,8,11-16H2/b7-2-/t18-,19+,20?,21-,22+/m0/s1
InChIKeySFIMMLAWCNRALT-IAJJVSBXSA-N
XLogP4.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.40
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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Related Compounds

(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
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
CID 70454822
7-[(1S,2R,4S,5R,6S,7R)-7-(3-hydroxy-3-phenylpropyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 57324266
1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea
CID 72594978
(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
(Z)-7-[(1R,2R,3R,4S)-3-[2-(benzenesulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509773
benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
CID 54235471
(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-phenyldecane-1,10-diol
CID 15255187
(Z)-7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510239

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
The IUPAC name of (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) is (Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol is OCCCC/C=C\C[C@H]1[C@@H](CCC(O)c2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
The InChIKey is SFIMMLAWCNRALT-IAJJVSBXSA-N. The full InChI is InChI=1S/C22H32O3/c23-16-8-3-1-2-7-11-18-19(22-15-14-21(18)25-22)12-13-20(24)17-9-5-4-6-10-17/h2,4-7,9-10,18-24H,1,3,8,11-16H2/b7-2-/t18-,19+,20?,21-,22+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
(Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol has a molecular weight of 344.50 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol is sourced from PubChem (CID 70481703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).