methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate

C31H40O6S — CID 54050137

IUPACmethyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate
SMILESCCCc1cc(CC(=O)OC)ccc1SCCCc1cc(O)c(CCC)c2oc(=O)c(O)c(C(C)(C)C)c12
InChIInChI=1S/C31H40O6S/c1-7-10-20-16-19(17-25(33)36-6)13-14-24(20)38-15-9-12-21-18-23(32)22(11-8-2)29-26(21)27(31(3,4)5)28(34)30(35)37-29/h13-14,16,18,32,34H,7-12,15,17H2,1-6H3
InChIKeyLSHMAKUANXOIBP-UHFFFAOYSA-N
MW540.72 g/mol
LogP6.85
Rot. Bonds11

About methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate

methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate (PubChem CID 54050137) has the molecular formula C31H40O6S and a molecular weight of 540.72 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate
PubChem CID54050137
Molecular FormulaC31H40O6S
Molecular Weight540.72 g/mol
Exact Mass540.25
IUPAC Namemethyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate
SMILESCCCc1cc(CC(=O)OC)ccc1SCCCc1cc(O)c(CCC)c2oc(=O)c(O)c(C(C)(C)C)c12
InChIInChI=1S/C31H40O6S/c1-7-10-20-16-19(17-25(33)36-6)13-14-24(20)38-15-9-12-21-18-23(32)22(11-8-2)29-26(21)27(31(3,4)5)28(34)30(35)37-29/h13-14,16,18,32,34H,7-12,15,17H2,1-6H3
InChIKeyLSHMAKUANXOIBP-UHFFFAOYSA-N
XLogP6.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate
CID 57148045
methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate
CID 135706026
methyl 2-[3-chloro-4-[4-[3-hydroxy-4-(1-nitrosopropyl)-2-propylphenyl]butylsulfanyl]phenyl]acetate
CID 54351883
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-[3-chloro-4-[3-[(3,7-dipropyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetate
CID 54347602
methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate
CID 173217101
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
CID 163670112
ethane;5-hydroxy-4-propylchromen-2-one
CID 142017980
methyl 2-(4-butylphenyl)acetate
CID 10442975
methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate
CID 147584318
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate?
The IUPAC name of methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate (CID 54050137) is methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate is CCCc1cc(CC(=O)OC)ccc1SCCCc1cc(O)c(CCC)c2oc(=O)c(O)c(C(C)(C)C)c12.
What is the InChIKey of methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate?
The InChIKey is LSHMAKUANXOIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6S/c1-7-10-20-16-19(17-25(33)36-6)13-14-24(20)38-15-9-12-21-18-23(32)22(11-8-2)29-26(21)27(31(3,4)5)28(34)30(35)37-29/h13-14,16,18,32,34H,7-12,15,17H2,1-6H3.
What are the key properties of methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate?
methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate has a molecular weight of 540.72 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(4-tert-butyl-3,7-dihydroxy-2-oxo-8-propylchromen-5-yl)propylsulfanyl]-3-propylphenyl]acetate is sourced from PubChem (CID 54050137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).