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

C21H30O3 — CID 70454822

IUPAC(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
SMILESOCCCC/C=C\C[C@H]1[C@@H](COCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H30O3/c22-14-8-3-1-2-7-11-18-19(21-13-12-20(18)24-21)16-23-15-17-9-5-4-6-10-17/h2,4-7,9-10,18-22H,1,3,8,11-16H2/b7-2-/t18-,19+,20-,21+/m0/s1
InChIKeyRCNOYDCMJZJQCO-YALNSNIESA-N
MW330.47 g/mol
LogP4.11
Rot. Bonds10

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

(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol (PubChem CID 70454822) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
PubChem CID70454822
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
SMILESOCCCC/C=C\C[C@H]1[C@@H](COCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H30O3/c22-14-8-3-1-2-7-11-18-19(21-13-12-20(18)24-21)16-23-15-17-9-5-4-6-10-17/h2,4-7,9-10,18-22H,1,3,8,11-16H2/b7-2-/t18-,19+,20-,21+/m0/s1
InChIKeyRCNOYDCMJZJQCO-YALNSNIESA-N
XLogP4.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
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

benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
CID 54235471
(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
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea
CID 72594978
2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol
CID 22843168
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
N-hydroxy-2,2-dimethyl-7-[(1R,2R,3S,4S)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 54393506
(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88675998
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
The IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol (CID 70454822) is (Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol.
What is the SMILES notation for (Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
The canonical SMILES for (Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol is OCCCC/C=C\C[C@H]1[C@@H](COCc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
The InChIKey is RCNOYDCMJZJQCO-YALNSNIESA-N. The full InChI is InChI=1S/C21H30O3/c22-14-8-3-1-2-7-11-18-19(21-13-12-20(18)24-21)16-23-15-17-9-5-4-6-10-17/h2,4-7,9-10,18-22H,1,3,8,11-16H2/b7-2-/t18-,19+,20-,21+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol has a molecular weight of 330.47 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol is sourced from PubChem (CID 70454822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).