methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C25H30O5S2 — CID 66861034

IUPACmethyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C25H30O5S2/c1-30-24(29)16-31-11-4-12-32-25-21(22(27)15-23(25)28)10-9-20(26)14-17-7-8-18-5-2-3-6-19(18)13-17/h2-3,5-10,13,20-22,25-27H,4,11-12,14-16H2,1H3/t20?,21-,22+,25+/m0/s1
InChIKeyDBKUSERGBMDWBU-UHOARXMQSA-N
MW474.64 g/mol
LogP3.65
Rot. Bonds11

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

methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 66861034) has the molecular formula C25H30O5S2 and a molecular weight of 474.64 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID66861034
Molecular FormulaC25H30O5S2
Molecular Weight474.64 g/mol
Exact Mass474.15
IUPAC Namemethyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C25H30O5S2/c1-30-24(29)16-31-11-4-12-32-25-21(22(27)15-23(25)28)10-9-20(26)14-17-7-8-18-5-2-3-6-19(18)13-17/h2-3,5-10,13,20-22,25-27H,4,11-12,14-16H2,1H3/t20?,21-,22+,25+/m0/s1
InChIKeyDBKUSERGBMDWBU-UHOARXMQSA-N
XLogP3.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 66861034) is methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)Cc1ccc2ccccc2c1.
What is the InChIKey of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is DBKUSERGBMDWBU-UHOARXMQSA-N. The full InChI is InChI=1S/C25H30O5S2/c1-30-24(29)16-31-11-4-12-32-25-21(22(27)15-23(25)28)10-9-20(26)14-17-7-8-18-5-2-3-6-19(18)13-17/h2-3,5-10,13,20-22,25-27H,4,11-12,14-16H2,1H3/t20?,21-,22+,25+/m0/s1.
What are the key properties of methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 474.64 g/mol, XLogP of 3.65, 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)-3-hydroxy-2-(3-hydroxy-4-naphthalen-2-ylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 66861034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).