1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid

C29H33ClO8 — CID 143419842

IUPAC1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid
SMILESCC(=O)OCC1CC(OC(C)=O)CC(c2ccc(Cl)c(Cc3ccc(OC4(C(=O)O)CCCC4)cc3)c2)O1
InChIInChI=1S/C29H33ClO8/c1-18(31)35-17-25-15-24(36-19(2)32)16-27(37-25)21-7-10-26(30)22(14-21)13-20-5-8-23(9-6-20)38-29(28(33)34)11-3-4-12-29/h5-10,14,24-25,27H,3-4,11-13,15-17H2,1-2H3,(H,33,34)
InChIKeyKCOVUFYCCMMMRI-UHFFFAOYSA-N
MW545.03 g/mol
LogP5.42
Rot. Bonds9

About 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid

1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid (PubChem CID 143419842) has the molecular formula C29H33ClO8 and a molecular weight of 545.03 g/mol. Its IUPAC name is 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid
PubChem CID143419842
Molecular FormulaC29H33ClO8
Molecular Weight545.03 g/mol
Exact Mass544.19
IUPAC Name1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid
SMILESCC(=O)OCC1CC(OC(C)=O)CC(c2ccc(Cl)c(Cc3ccc(OC4(C(=O)O)CCCC4)cc3)c2)O1
InChIInChI=1S/C29H33ClO8/c1-18(31)35-17-25-15-24(36-19(2)32)16-27(37-25)21-7-10-26(30)22(14-21)13-20-5-8-23(9-6-20)38-29(28(33)34)11-3-4-12-29/h5-10,14,24-25,27H,3-4,11-13,15-17H2,1-2H3,(H,33,34)
InChIKeyKCOVUFYCCMMMRI-UHFFFAOYSA-N
XLogP5.42
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

[(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 131968332
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143282390
[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143646952
[(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123718335
acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 143574234
[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143667274
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739469
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970
2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424294
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[1-(hydroxymethyl)cyclopropyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 71142732
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate
CID 143739289
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid (CID 143419842) is 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid is CC(=O)OCC1CC(OC(C)=O)CC(c2ccc(Cl)c(Cc3ccc(OC4(C(=O)O)CCCC4)cc3)c2)O1.
What is the InChIKey of 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid?
The InChIKey is KCOVUFYCCMMMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClO8/c1-18(31)35-17-25-15-24(36-19(2)32)16-27(37-25)21-7-10-26(30)22(14-21)13-20-5-8-23(9-6-20)38-29(28(33)34)11-3-4-12-29/h5-10,14,24-25,27H,3-4,11-13,15-17H2,1-2H3,(H,33,34).
What are the key properties of 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid?
1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid has a molecular weight of 545.03 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 143419842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).