7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid

C20H30O4 — CID 143261528

IUPAC7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1COCCC[C@@H]1COc1ccccc1
InChIInChI=1S/C20H30O4/c21-20(22)13-7-2-1-4-9-17-15-23-14-8-10-18(17)16-24-19-11-5-3-6-12-19/h3,5-6,11-12,17-18H,1-2,4,7-10,13-16H2,(H,21,22)/t17-,18+/m0/s1
InChIKeyFOTJLKPSKYJTTH-ZWKOTPCHSA-N
MW334.46 g/mol
LogP4.53
Rot. Bonds10

About 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid

7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid (PubChem CID 143261528) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid
PubChem CID143261528
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1COCCC[C@@H]1COc1ccccc1
InChIInChI=1S/C20H30O4/c21-20(22)13-7-2-1-4-9-17-15-23-14-8-10-18(17)16-24-19-11-5-3-6-12-19/h3,5-6,11-12,17-18H,1-2,4,7-10,13-16H2,(H,21,22)/t17-,18+/m0/s1
InChIKeyFOTJLKPSKYJTTH-ZWKOTPCHSA-N
XLogP4.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid
CID 70399750
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
N-(oxan-3-yl)-2-phenoxyacetamide
CID 142540024
7-[(3S,4S)-4-(cyclopropyloxymethyl)oxolan-3-yl]heptanoic acid
CID 54408449
9-phenoxynonanoic acid
CID 15887638
7-[(1R,5R)-5-chloro-3-hydroxy-2-(phenoxymethyl)cyclopentyl]heptanoic acid
CID 67528478
4-[3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415298
(Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane
CID 157086332
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
13-(2-sulfanylcyclopentyl)tridecanoic acid
CID 87483941
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
50-oxo-50-phenoxypentacontanoic acid
CID 139682644

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid?
The IUPAC name of 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid (CID 143261528) is 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid?
The canonical SMILES for 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid is O=C(O)CCCCCC[C@H]1COCCC[C@@H]1COc1ccccc1.
What is the InChIKey of 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid?
The InChIKey is FOTJLKPSKYJTTH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H30O4/c21-20(22)13-7-2-1-4-9-17-15-23-14-8-10-18(17)16-24-19-11-5-3-6-12-19/h3,5-6,11-12,17-18H,1-2,4,7-10,13-16H2,(H,21,22)/t17-,18+/m0/s1.
What are the key properties of 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid?
7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-4-(phenoxymethyl)oxepan-3-yl]heptanoic acid is sourced from PubChem (CID 143261528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).