1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

C32H46O9S — CID 69292949

IUPAC1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC(C)OC(=O)OC2CCCCC2)c1
InChIInChI=1S/C32H46O9S/c1-22(40-32(37)41-26-10-4-3-5-11-26)39-31(36)12-7-16-42-17-15-28-27(29(34)20-30(28)35)14-13-25(33)19-23-8-6-9-24(18-23)21-38-2/h6,8-9,13-14,18,22,25-29,33-34H,3-5,7,10-12,15-17,19-21H2,1-2H3/b14-13+/t22?,25-,27+,28-,29-/m1/s1
InChIKeyQFMAVYMVHWGPEJ-KMGUCCPSSA-N
MW606.78 g/mol
LogP5.14
Rot. Bonds16

About 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (PubChem CID 69292949) has the molecular formula C32H46O9S and a molecular weight of 606.78 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
PubChem CID69292949
Molecular FormulaC32H46O9S
Molecular Weight606.78 g/mol
Exact Mass606.29
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC(C)OC(=O)OC2CCCCC2)c1
InChIInChI=1S/C32H46O9S/c1-22(40-32(37)41-26-10-4-3-5-11-26)39-31(36)12-7-16-42-17-15-28-27(29(34)20-30(28)35)14-13-25(33)19-23-8-6-9-24(18-23)21-38-2/h6,8-9,13-14,18,22,25-29,33-34H,3-5,7,10-12,15-17,19-21H2,1-2H3/b14-13+/t22?,25-,27+,28-,29-/m1/s1
InChIKeyQFMAVYMVHWGPEJ-KMGUCCPSSA-N
XLogP5.14
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (CID 69292949) is 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC(C)OC(=O)OC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The InChIKey is QFMAVYMVHWGPEJ-KMGUCCPSSA-N. The full InChI is InChI=1S/C32H46O9S/c1-22(40-32(37)41-26-10-4-3-5-11-26)39-31(36)12-7-16-42-17-15-28-27(29(34)20-30(28)35)14-13-25(33)19-23-8-6-9-24(18-23)21-38-2/h6,8-9,13-14,18,22,25-29,33-34H,3-5,7,10-12,15-17,19-21H2,1-2H3/b14-13+/t22?,25-,27+,28-,29-/m1/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate has a molecular weight of 606.78 g/mol, XLogP of 5.14, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is sourced from PubChem (CID 69292949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).