methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate

C27H40O7S — CID 12050781

IUPACmethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(CSc2ccccc2)OC(C)=O)[C@H](O)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H40O7S/c1-19(28)33-21(18-35-22-11-7-6-8-12-22)15-16-23-24(26(17-25(23)30)34-20(2)29)13-9-4-5-10-14-27(31)32-3/h6-8,11-12,21,23-26,30H,4-5,9-10,13-18H2,1-3H3/t21?,23-,24-,25-,26+/m1/s1
InChIKeyIHAGOAXYNWEDBE-KZIWEJABSA-N
MW508.68 g/mol
LogP4.93
Rot. Bonds15

About methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate (PubChem CID 12050781) has the molecular formula C27H40O7S and a molecular weight of 508.68 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate
PubChem CID12050781
Molecular FormulaC27H40O7S
Molecular Weight508.68 g/mol
Exact Mass508.25
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(CSc2ccccc2)OC(C)=O)[C@H](O)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H40O7S/c1-19(28)33-21(18-35-22-11-7-6-8-12-22)15-16-23-24(26(17-25(23)30)34-20(2)29)13-9-4-5-10-14-27(31)32-3/h6-8,11-12,21,23-26,30H,4-5,9-10,13-18H2,1-3H3/t21?,23-,24-,25-,26+/m1/s1
InChIKeyIHAGOAXYNWEDBE-KZIWEJABSA-N
XLogP4.93
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

7-{2-[4-(3-Fluoro-phenylsulfanyl)-3-hydroxy-butyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10741197
7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10251023
7-{3,5-Dihydroxy-2-[3-hydroxy-4-(3-trifluoromethyl-phenylsulfanyl)-butyl]-cyclopentyl}-heptanoic acid
CID 10648334
7-{2-[4-(3-Chloro-phenylsulfanyl)-3-hydroxy-butyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10670992
7-[3,5-Dihydroxy-2-(3-hydroxy-4-m-tolylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10741017
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 35027935
(1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
CID 10895968
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-(1-phenylsulfanylcyclopropyl)prop-1-enyl]cyclopentyl]hept-5-enoate
CID 44366073
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate (CID 12050781) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CCC(CSc2ccccc2)OC(C)=O)[C@H](O)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate?
The InChIKey is IHAGOAXYNWEDBE-KZIWEJABSA-N. The full InChI is InChI=1S/C27H40O7S/c1-19(28)33-21(18-35-22-11-7-6-8-12-22)15-16-23-24(26(17-25(23)30)34-20(2)29)13-9-4-5-10-14-27(31)32-3/h6-8,11-12,21,23-26,30H,4-5,9-10,13-18H2,1-3H3/t21?,23-,24-,25-,26+/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate has a molecular weight of 508.68 g/mol, XLogP of 4.93, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 12050781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).