11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate

C26H40O7S2 — CID 178179210

IUPAC11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate
SMILESO=C(CCCCC1CCSS1)OCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C26H40O7S2/c27-22-18-20(19-23(28)25(22)30)26(31)33-16-11-7-5-3-1-2-4-6-10-15-32-24(29)13-9-8-12-21-14-17-34-35-21/h18-19,21,27-28,30H,1-17H2
InChIKeyOKDFCRSLKKSSOW-UHFFFAOYSA-N
MW528.73 g/mol
LogP6.73
Rot. Bonds18

About 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate

11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate (PubChem CID 178179210) has the molecular formula C26H40O7S2 and a molecular weight of 528.73 g/mol. Its IUPAC name is 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate
PubChem CID178179210
Molecular FormulaC26H40O7S2
Molecular Weight528.73 g/mol
Exact Mass528.22
IUPAC Name11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate
SMILESO=C(CCCCC1CCSS1)OCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C26H40O7S2/c27-22-18-20(19-23(28)25(22)30)26(31)33-16-11-7-5-3-1-2-4-6-10-15-32-24(29)13-9-8-12-21-14-17-34-35-21/h18-19,21,27-28,30H,1-17H2
InChIKeyOKDFCRSLKKSSOW-UHFFFAOYSA-N
XLogP6.73
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 161079800
3-nonyldithiolane;propyl hexanoate
CID 174853685
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 123566723
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672

Frequently Asked Questions

What is the IUPAC name of 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate?
The IUPAC name of 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate (CID 178179210) is 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate is O=C(CCCCC1CCSS1)OCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate?
The InChIKey is OKDFCRSLKKSSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O7S2/c27-22-18-20(19-23(28)25(22)30)26(31)33-16-11-7-5-3-1-2-4-6-10-15-32-24(29)13-9-8-12-21-14-17-34-35-21/h18-19,21,27-28,30H,1-17H2.
What are the key properties of 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate?
11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate has a molecular weight of 528.73 g/mol, XLogP of 6.73, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 178179210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).