1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol

C23H44O3S2 — CID 134937582

IUPAC1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
SMILESCC(C)CCCCCCCCCC1(CC(O)[C@@H]2COC(C)(C)O2)SCCCS1
InChIInChI=1S/C23H44O3S2/c1-19(2)13-10-8-6-5-7-9-11-14-23(27-15-12-16-28-23)17-20(24)21-18-25-22(3,4)26-21/h19-21,24H,5-18H2,1-4H3/t20?,21-/m0/s1
InChIKeyPWVDKLSJYBKACG-LBAQZLPGSA-N
MW432.74 g/mol
LogP6.62
Rot. Bonds13

About 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol (PubChem CID 134937582) has the molecular formula C23H44O3S2 and a molecular weight of 432.74 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
PubChem CID134937582
Molecular FormulaC23H44O3S2
Molecular Weight432.74 g/mol
Exact Mass432.27
IUPAC Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
SMILESCC(C)CCCCCCCCCC1(CC(O)[C@@H]2COC(C)(C)O2)SCCCS1
InChIInChI=1S/C23H44O3S2/c1-19(2)13-10-8-6-5-7-9-11-14-23(27-15-12-16-28-23)17-20(24)21-18-25-22(3,4)26-21/h19-21,24H,5-18H2,1-4H3/t20?,21-/m0/s1
InChIKeyPWVDKLSJYBKACG-LBAQZLPGSA-N
XLogP6.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol with MolForge

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Related Compounds

(2R,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 14138664
(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 14444541
(2S)-2-[(5R)-5-[(2R)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 134874881
(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134937597
2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
CID 134938164
(2S,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134938232
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 10388120
2-(2-Methyl-1,3-dioxolan-2-yl)-1-(2-propan-2-yl-1,3-dithian-2-yl)ethanol
CID 10989993
(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane
CID 11474487
(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 101439980
(1R,2R,3S)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 102178523
(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol
CID 134350721

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol?
The IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol (CID 134937582) is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol is CC(C)CCCCCCCCCC1(CC(O)[C@@H]2COC(C)(C)O2)SCCCS1.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol?
The InChIKey is PWVDKLSJYBKACG-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H44O3S2/c1-19(2)13-10-8-6-5-7-9-11-14-23(27-15-12-16-28-23)17-20(24)21-18-25-22(3,4)26-21/h19-21,24H,5-18H2,1-4H3/t20?,21-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol?
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol has a molecular weight of 432.74 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol is sourced from PubChem (CID 134937582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).