methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C26H32O5S2 — CID 11957785

IUPACmethyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc2ccccc2c1
InChIInChI=1S/C26H32O5S2/c1-31-25(30)17-32-13-4-14-33-26-22(23(28)16-24(26)29)12-11-21(27)10-8-18-7-9-19-5-2-3-6-20(19)15-18/h2-3,5-7,9,11-12,15,21-23,26-28H,4,8,10,13-14,16-17H2,1H3/b12-11+/t21-,22-,23+,26+/m0/s1
InChIKeyVGGQXJRDBYVGMO-NOZZFJTASA-N
MW488.67 g/mol
LogP4.04
Rot. Bonds12

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

methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 11957785) has the molecular formula C26H32O5S2 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID11957785
Molecular FormulaC26H32O5S2
Molecular Weight488.67 g/mol
Exact Mass488.17
IUPAC Namemethyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc2ccccc2c1
InChIInChI=1S/C26H32O5S2/c1-31-25(30)17-32-13-4-14-33-26-22(23(28)16-24(26)29)12-11-21(27)10-8-18-7-9-19-5-2-3-6-20(19)15-18/h2-3,5-7,9,11-12,15,21-23,26-28H,4,8,10,13-14,16-17H2,1H3/b12-11+/t21-,22-,23+,26+/m0/s1
InChIKeyVGGQXJRDBYVGMO-NOZZFJTASA-N
XLogP4.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.04
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)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate with MolForge

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Related Compounds

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)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 68558865
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-[(1R,2S)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 163476355
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338054
2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 68563166
methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 10238167
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 11294455
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,2R)-2-[(3S)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 67018636
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
2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10237841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of 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) is methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc2ccccc2c1.
What is the InChIKey of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is VGGQXJRDBYVGMO-NOZZFJTASA-N. The full InChI is InChI=1S/C26H32O5S2/c1-31-25(30)17-32-13-4-14-33-26-22(23(28)16-24(26)29)12-11-21(27)10-8-18-7-9-19-5-2-3-6-20(19)15-18/h2-3,5-7,9,11-12,15,21-23,26-28H,4,8,10,13-14,16-17H2,1H3/b12-11+/t21-,22-,23+,26+/m0/s1.
What are the key properties of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 488.67 g/mol, XLogP of 4.04, 12 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)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 11957785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).