[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate

C31H36O5 — CID 101060917

IUPAC[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate
SMILESCC/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CO)[C@@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H36O5/c1-2-3-4-5-6-7-8-9-16-21-26-27(23-32)29(36-31(34)25-19-14-11-15-20-25)22-28(26)35-30(33)24-17-12-10-13-18-24/h3-4,6-7,9-20,26-29,32H,2,5,8,21-23H2,1H3/b4-3-,7-6-,16-9-/t26-,27+,28-,29+/m1/s1
InChIKeyDWXCVLRDKLGFGB-BQCGHCCESA-N
MW488.62 g/mol
LogP6.31
Rot. Bonds12

About [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate

[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate (PubChem CID 101060917) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate
PubChem CID101060917
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate
SMILESCC/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CO)[C@@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H36O5/c1-2-3-4-5-6-7-8-9-16-21-26-27(23-32)29(36-31(34)25-19-14-11-15-20-25)22-28(26)35-30(33)24-17-12-10-13-18-24/h3-4,6-7,9-20,26-29,32H,2,5,8,21-23H2,1H3/b4-3-,7-6-,16-9-/t26-,27+,28-,29+/m1/s1
InChIKeyDWXCVLRDKLGFGB-BQCGHCCESA-N
XLogP6.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate with MolForge

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Related Compounds

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[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate
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CID 68522348
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CID 71232384
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[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury
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2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate?
The IUPAC name of [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate (CID 101060917) is [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate.
What is the SMILES notation for [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate?
The canonical SMILES for [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate is CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CO)[C@@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate?
The InChIKey is DWXCVLRDKLGFGB-BQCGHCCESA-N. The full InChI is InChI=1S/C31H36O5/c1-2-3-4-5-6-7-8-9-16-21-26-27(23-32)29(36-31(34)25-19-14-11-15-20-25)22-28(26)35-30(33)24-17-12-10-13-18-24/h3-4,6-7,9-20,26-29,32H,2,5,8,21-23H2,1H3/b4-3-,7-6-,16-9-/t26-,27+,28-,29+/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate?
[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate has a molecular weight of 488.62 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate is sourced from PubChem (CID 101060917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).