cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate

C30H40O6S — CID 158439458

IUPACcis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate
SMILESCCCSCCCC(=O)Oc1ccccc1.COCc1cccc(C[C@H](O)/C=C/[C@@H]2CC(=O)C[C@H]2O)c1
InChIInChI=1S/C17H22O4.C13H18O2S/c1-21-11-13-4-2-3-12(7-13)8-15(18)6-5-14-9-16(19)10-17(14)20;1-2-10-16-11-6-9-13(14)15-12-7-4-3-5-8-12/h2-7,14-15,17-18,20H,8-11H2,1H3;3-5,7-8H,2,6,9-11H2,1H3/b6-5+;/t14-,15-,17-;/m1./s1
InChIKeyHCQBPMVWCSYQKZ-RJWJRHJPSA-N
MW528.71 g/mol
LogP5.15
Rot. Bonds13

About cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate

cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate (PubChem CID 158439458) has the molecular formula C30H40O6S and a molecular weight of 528.71 g/mol. Its IUPAC name is cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate.

Molecular Properties

Compound Namecis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate
PubChem CID158439458
Molecular FormulaC30H40O6S
Molecular Weight528.71 g/mol
Exact Mass528.25
IUPAC Namecis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate
SMILESCCCSCCCC(=O)Oc1ccccc1.COCc1cccc(C[C@H](O)/C=C/[C@@H]2CC(=O)C[C@H]2O)c1
InChIInChI=1S/C17H22O4.C13H18O2S/c1-21-11-13-4-2-3-12(7-13)8-15(18)6-5-14-9-16(19)10-17(14)20;1-2-10-16-11-6-9-13(14)15-12-7-4-3-5-8-12/h2-7,14-15,17-18,20H,8-11H2,1H3;3-5,7-8H,2,6,9-11H2,1H3/b6-5+;/t14-,15-,17-;/m1./s1
InChIKeyHCQBPMVWCSYQKZ-RJWJRHJPSA-N
XLogP5.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 55.15
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate?
The IUPAC name of cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate (CID 158439458) is cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate.
What is the SMILES notation for cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate?
The canonical SMILES for cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate is CCCSCCCC(=O)Oc1ccccc1.COCc1cccc(C[C@H](O)/C=C/[C@@H]2CC(=O)C[C@H]2O)c1.
What is the InChIKey of cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate?
The InChIKey is HCQBPMVWCSYQKZ-RJWJRHJPSA-N. The full InChI is InChI=1S/C17H22O4.C13H18O2S/c1-21-11-13-4-2-3-12(7-13)8-15(18)6-5-14-9-16(19)10-17(14)20;1-2-10-16-11-6-9-13(14)15-12-7-4-3-5-8-12/h2-7,14-15,17-18,20H,8-11H2,1H3;3-5,7-8H,2,6,9-11H2,1H3/b6-5+;/t14-,15-,17-;/m1./s1.
What are the key properties of cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate?
cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate has a molecular weight of 528.71 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-hydroxy-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentan-1-one;phenyl 4-propylsulfanylbutanoate is sourced from PubChem (CID 158439458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).