[(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate

C69H67ClO15 — CID 91043976

IUPAC[(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate
SMILESCC[C@@H]1C[C@@H](Cl)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.CC[C@@H]1C[C@H](O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.O=C(OC1C(COCc2ccccc2)=C[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O6.C21H21ClO4.C21H22O5/c28-23-16-22(18-31-17-19-10-4-1-5-11-19)24(32-26(29)20-12-6-2-7-13-20)25(23)33-27(30)21-14-8-3-9-15-21;2*1-2-14-13-17(22)19(26-21(24)16-11-7-4-8-12-16)18(14)25-20(23)15-9-5-3-6-10-15/h1-16,23-25,28H,17-18H2;3-12,14,17-19H,2,13H2,1H3;3-12,14,17-19,22H,2,13H2,1H3/t23-,24?,25+;14-,17-,18-,19?;14-,17+,18?,19-/m011/s1
InChIKeyQOFHNRCUOAQKTN-HSOJOCMOSA-N
MW1171.73 g/mol
LogP11.66
Rot. Bonds18

About [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate

[(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate (PubChem CID 91043976) has the molecular formula C69H67ClO15 and a molecular weight of 1171.73 g/mol. Its IUPAC name is [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate
PubChem CID91043976
Molecular FormulaC69H67ClO15
Molecular Weight1171.73 g/mol
Exact Mass1170.42
IUPAC Name[(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate
SMILESCC[C@@H]1C[C@@H](Cl)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.CC[C@@H]1C[C@H](O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.O=C(OC1C(COCc2ccccc2)=C[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O6.C21H21ClO4.C21H22O5/c28-23-16-22(18-31-17-19-10-4-1-5-11-19)24(32-26(29)20-12-6-2-7-13-20)25(23)33-27(30)21-14-8-3-9-15-21;2*1-2-14-13-17(22)19(26-21(24)16-11-7-4-8-12-16)18(14)25-20(23)15-9-5-3-6-10-15/h1-16,23-25,28H,17-18H2;3-12,14,17-19H,2,13H2,1H3;3-12,14,17-19,22H,2,13H2,1H3/t23-,24?,25+;14-,17-,18-,19?;14-,17+,18?,19-/m011/s1
InChIKeyQOFHNRCUOAQKTN-HSOJOCMOSA-N
XLogP11.66
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.73
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate with MolForge

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Related Compounds

(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
CID 72666659
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate
CID 102318773
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
CID 14890279
2-[(1S,2S,4S)-4-benzoyloxy-2-hydroxycyclopentyl]acetic acid
CID 22795466
benzyl benzoate
CID 2345
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate?
The IUPAC name of [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate (CID 91043976) is [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate.
What is the SMILES notation for [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate?
The canonical SMILES for [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate is CC[C@@H]1C[C@@H](Cl)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.CC[C@@H]1C[C@H](O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.O=C(OC1C(COCc2ccccc2)=C[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate?
The InChIKey is QOFHNRCUOAQKTN-HSOJOCMOSA-N. The full InChI is InChI=1S/C27H24O6.C21H21ClO4.C21H22O5/c28-23-16-22(18-31-17-19-10-4-1-5-11-19)24(32-26(29)20-12-6-2-7-13-20)25(23)33-27(30)21-14-8-3-9-15-21;2*1-2-14-13-17(22)19(26-21(24)16-11-7-4-8-12-16)18(14)25-20(23)15-9-5-3-6-10-15/h1-16,23-25,28H,17-18H2;3-12,14,17-19H,2,13H2,1H3;3-12,14,17-19,22H,2,13H2,1H3/t23-,24?,25+;14-,17-,18-,19?;14-,17+,18?,19-/m011/s1.
What are the key properties of [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate?
[(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate has a molecular weight of 1171.73 g/mol, XLogP of 11.66, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate is sourced from PubChem (CID 91043976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).