[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate

C26H26O7 — CID 10742183

IUPAC[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate
SMILESCOC(=O)C/C=C\C[C@@H]1[C@H](C=O)[C@@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H26O7/c1-31-24(28)15-9-8-14-20-21(17-27)23(33-26(30)19-12-6-3-7-13-19)16-22(20)32-25(29)18-10-4-2-5-11-18/h2-13,17,20-23H,14-16H2,1H3/b9-8-/t20-,21+,22-,23+/m1/s1
InChIKeyGKBIBBHNDZNRAT-BXZRPMHZSA-N
MW450.49 g/mol
LogP3.78
Rot. Bonds9

About [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate

[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate (PubChem CID 10742183) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate
PubChem CID10742183
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Name[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate
SMILESCOC(=O)C/C=C\C[C@@H]1[C@H](C=O)[C@@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H26O7/c1-31-24(28)15-9-8-14-20-21(17-27)23(33-26(30)19-12-6-3-7-13-19)16-22(20)32-25(29)18-10-4-2-5-11-18/h2-13,17,20-23H,14-16H2,1H3/b9-8-/t20-,21+,22-,23+/m1/s1
InChIKeyGKBIBBHNDZNRAT-BXZRPMHZSA-N
XLogP3.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate
CID 101060917
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl] benzoate
CID 70480196
[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate
CID 15018451
[(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate
CID 139219530
[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 67797043
[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
CID 101122663
[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate
CID 57306408
[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
CID 10674270
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 70478991
[(1S,2R,7R)-2-benzoyloxy-7-methoxycycloheptyl]methyl-methylmercury
CID 10027987

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate?
The IUPAC name of [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate (CID 10742183) is [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate.
What is the SMILES notation for [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate?
The canonical SMILES for [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate is COC(=O)C/C=C\C[C@@H]1[C@H](C=O)[C@@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate?
The InChIKey is GKBIBBHNDZNRAT-BXZRPMHZSA-N. The full InChI is InChI=1S/C26H26O7/c1-31-24(28)15-9-8-14-20-21(17-27)23(33-26(30)19-12-6-3-7-13-19)16-22(20)32-25(29)18-10-4-2-5-11-18/h2-13,17,20-23H,14-16H2,1H3/b9-8-/t20-,21+,22-,23+/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate?
[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate has a molecular weight of 450.49 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate is sourced from PubChem (CID 10742183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).