2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate

C23H28O7S — CID 158529671

IUPAC2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
SMILESCc1ccc(CCOC(=O)CCSCCC(=O)OCCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C23H28O7S/c1-16-2-3-17(14-20(16)25)6-10-29-22(27)8-12-31-13-9-23(28)30-11-7-18-4-5-19(24)21(26)15-18/h2-5,14-15,24-26H,6-13H2,1H3
InChIKeyHNFBWAPAYSRUKF-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.50
Rot. Bonds12

About 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate

2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate (PubChem CID 158529671) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
PubChem CID158529671
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
SMILESCc1ccc(CCOC(=O)CCSCCC(=O)OCCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C23H28O7S/c1-16-2-3-17(14-20(16)25)6-10-29-22(27)8-12-31-13-9-23(28)30-11-7-18-4-5-19(24)21(26)15-18/h2-5,14-15,24-26H,6-13H2,1H3
InChIKeyHNFBWAPAYSRUKF-UHFFFAOYSA-N
XLogP3.50
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate
CID 144937728
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
CID 90192242
5-[2-(3-hydroxy-4-methylphenyl)ethyl]-2-methylphenol
CID 138664749
4-(3-hydroxy-4-methylphenyl)butan-2-one
CID 83695947
2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
CID 138558195
butyl 4-(4-hydroxy-3-methylphenyl)butanoate
CID 174757530
(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid
CID 163397180
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
3-(3,4-dihydroxyphenyl)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 11282406
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate (CID 158529671) is 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate is Cc1ccc(CCOC(=O)CCSCCC(=O)OCCc2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate?
The InChIKey is HNFBWAPAYSRUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7S/c1-16-2-3-17(14-20(16)25)6-10-29-22(27)8-12-31-13-9-23(28)30-11-7-18-4-5-19(24)21(26)15-18/h2-5,14-15,24-26H,6-13H2,1H3.
What are the key properties of 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate?
2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate has a molecular weight of 448.54 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 158529671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).