ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate

C23H35ClO6 — CID 54497648

IUPACethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate
SMILESCCOC(=O)C(=O)C(O)(O)CCC=CC[C@H]1C(=O)CC[C@@H]1C=CC[C@H](C)CCCCl
InChIInChI=1S/C23H35ClO6/c1-3-30-22(27)21(26)23(28,29)15-6-4-5-12-19-18(13-14-20(19)25)11-7-9-17(2)10-8-16-24/h4-5,7,11,17-19,28-29H,3,6,8-10,12-16H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyYAGCOWQTVYFHOM-GBESFXJTSA-N
MW442.98 g/mol
LogP3.72
Rot. Bonds14

About ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate

ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate (PubChem CID 54497648) has the molecular formula C23H35ClO6 and a molecular weight of 442.98 g/mol. Its IUPAC name is ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate
PubChem CID54497648
Molecular FormulaC23H35ClO6
Molecular Weight442.98 g/mol
Exact Mass442.21
IUPAC Nameethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate
SMILESCCOC(=O)C(=O)C(O)(O)CCC=CC[C@H]1C(=O)CC[C@@H]1C=CC[C@H](C)CCCCl
InChIInChI=1S/C23H35ClO6/c1-3-30-22(27)21(26)23(28,29)15-6-4-5-12-19-18(13-14-20(19)25)11-7-9-17(2)10-8-16-24/h4-5,7,11,17-19,28-29H,3,6,8-10,12-16H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyYAGCOWQTVYFHOM-GBESFXJTSA-N
XLogP3.72
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 57226426
ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate
CID 57311651
ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 54447096
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57299786
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
CID 173421690
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
CID 57050180
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 57203574

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate?
The IUPAC name of ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate (CID 54497648) is ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate.
What is the SMILES notation for ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate?
The canonical SMILES for ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate is CCOC(=O)C(=O)C(O)(O)CCC=CC[C@H]1C(=O)CC[C@@H]1C=CC[C@H](C)CCCCl.
What is the InChIKey of ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate?
The InChIKey is YAGCOWQTVYFHOM-GBESFXJTSA-N. The full InChI is InChI=1S/C23H35ClO6/c1-3-30-22(27)21(26)23(28,29)15-6-4-5-12-19-18(13-14-20(19)25)11-7-9-17(2)10-8-16-24/h4-5,7,11,17-19,28-29H,3,6,8-10,12-16H2,1-2H3/t17-,18-,19+/m0/s1.
What are the key properties of ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate?
ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate has a molecular weight of 442.98 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(1R,2R)-2-[(4R)-7-chloro-4-methylhept-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooct-6-enoate is sourced from PubChem (CID 54497648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).