4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate

C18H30O6S2 — CID 170157540

IUPAC4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)OCCOC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C18H30O6S2/c1-18(2,3)24-17(21)9-8-16(20)23-12-11-22-15(19)7-5-4-6-14-10-13-25-26-14/h14H,4-13H2,1-3H3/t14-/m1/s1
InChIKeyGQYVNBZPMJFVQQ-CQSZACIVSA-N
MW406.57 g/mol
LogP3.91
Rot. Bonds11

About 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate

4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate (PubChem CID 170157540) has the molecular formula C18H30O6S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
PubChem CID170157540
Molecular FormulaC18H30O6S2
Molecular Weight406.57 g/mol
Exact Mass406.15
IUPAC Name4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)OCCOC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C18H30O6S2/c1-18(2,3)24-17(21)9-8-16(20)23-12-11-22-15(19)7-5-4-6-14-10-13-25-26-14/h14H,4-13H2,1-3H3/t14-/m1/s1
InChIKeyGQYVNBZPMJFVQQ-CQSZACIVSA-N
XLogP3.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
CID 58537684
2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
CID 101202834
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
CID 162665736
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate (CID 170157540) is 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate is CC(C)(C)OC(=O)CCC(=O)OCCOC(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate?
The InChIKey is GQYVNBZPMJFVQQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H30O6S2/c1-18(2,3)24-17(21)9-8-16(20)23-12-11-22-15(19)7-5-4-6-14-10-13-25-26-14/h14H,4-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate?
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate has a molecular weight of 406.57 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate is sourced from PubChem (CID 170157540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).