methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C21H34O5S2 — CID 10238167

IUPACmethyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC1CCCCC1
InChIInChI=1S/C21H34O5S2/c1-26-20(25)14-27-10-5-11-28-21-17(18(23)13-19(21)24)9-8-16(22)12-15-6-3-2-4-7-15/h8-9,15-18,21-23H,2-7,10-14H2,1H3/b9-8+/t16-,17+,18-,21-/m1/s1
InChIKeyNRFJUXOTDYYYPL-JBJYQZIFSA-N
MW430.63 g/mol
LogP3.22
Rot. Bonds11

About methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 10238167) has the molecular formula C21H34O5S2 and a molecular weight of 430.63 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID10238167
Molecular FormulaC21H34O5S2
Molecular Weight430.63 g/mol
Exact Mass430.18
IUPAC Namemethyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC1CCCCC1
InChIInChI=1S/C21H34O5S2/c1-26-20(25)14-27-10-5-11-28-21-17(18(23)13-19(21)24)9-8-16(22)12-15-6-3-2-4-7-15/h8-9,15-18,21-23H,2-7,10-14H2,1H3/b9-8+/t16-,17+,18-,21-/m1/s1
InChIKeyNRFJUXOTDYYYPL-JBJYQZIFSA-N
XLogP3.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338054
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 66861034
methyl 2-[3-[(1R,2S,3R)-2-[(E)-4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 10162884
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 11957785
methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 91557000
methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338434
2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10237841
2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-(4-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54348327
2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 12003063
methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate
CID 6439638
2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 54494265
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10410111

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 10238167) is methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC1CCCCC1.
What is the InChIKey of methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is NRFJUXOTDYYYPL-JBJYQZIFSA-N. The full InChI is InChI=1S/C21H34O5S2/c1-26-20(25)14-27-10-5-11-28-21-17(18(23)13-19(21)24)9-8-16(22)12-15-6-3-2-4-7-15/h8-9,15-18,21-23H,2-7,10-14H2,1H3/b9-8+/t16-,17+,18-,21-/m1/s1.
What are the key properties of methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 430.63 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 10238167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).