[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate

C33H44O7 — CID 10674270

IUPAC[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
SMILESCCCCCC(O)CC[C@H]1[C@@H](CCCCC(=O)OC)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H44O7/c1-3-4-7-18-26(34)21-22-28-27(19-12-13-20-31(35)38-2)29(39-32(36)24-14-8-5-9-15-24)23-30(28)40-33(37)25-16-10-6-11-17-25/h5-6,8-11,14-17,26-30,34H,3-4,7,12-13,18-23H2,1-2H3/t26?,27-,28+,29-,30+/m1/s1
InChIKeyVIXJLRQONLVUPG-KXCDBBNJSA-N
MW552.71 g/mol
LogP6.53
Rot. Bonds16

About [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate

[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate (PubChem CID 10674270) has the molecular formula C33H44O7 and a molecular weight of 552.71 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
PubChem CID10674270
Molecular FormulaC33H44O7
Molecular Weight552.71 g/mol
Exact Mass552.31
IUPAC Name[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
SMILESCCCCCC(O)CC[C@H]1[C@@H](CCCCC(=O)OC)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H44O7/c1-3-4-7-18-26(34)21-22-28-27(19-12-13-20-31(35)38-2)29(39-32(36)24-14-8-5-9-15-24)23-30(28)40-33(37)25-16-10-6-11-17-25/h5-6,8-11,14-17,26-30,34H,3-4,7,12-13,18-23H2,1-2H3/t26?,27-,28+,29-,30+/m1/s1
InChIKeyVIXJLRQONLVUPG-KXCDBBNJSA-N
XLogP6.53
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate with MolForge

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Related Compounds

methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate
CID 70621342
[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate
CID 135066312
[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
CID 11119887
methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
CID 162577257
methyl 6-benzylundecanoate
CID 58960739

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate?
The IUPAC name of [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate (CID 10674270) is [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate.
What is the SMILES notation for [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate?
The canonical SMILES for [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate is CCCCCC(O)CC[C@H]1[C@@H](CCCCC(=O)OC)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate?
The InChIKey is VIXJLRQONLVUPG-KXCDBBNJSA-N. The full InChI is InChI=1S/C33H44O7/c1-3-4-7-18-26(34)21-22-28-27(19-12-13-20-31(35)38-2)29(39-32(36)24-14-8-5-9-15-24)23-30(28)40-33(37)25-16-10-6-11-17-25/h5-6,8-11,14-17,26-30,34H,3-4,7,12-13,18-23H2,1-2H3/t26?,27-,28+,29-,30+/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate?
[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate has a molecular weight of 552.71 g/mol, XLogP of 6.53, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate is sourced from PubChem (CID 10674270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).