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

C23H44O3S2 — CID 10432973

IUPAC(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol
SMILESCCCCCCCCCCCCC1(C[C@@H](O)[C@@H]2COC(C)(C)O2)SCCCS1
InChIInChI=1S/C23H44O3S2/c1-4-5-6-7-8-9-10-11-12-13-15-23(27-16-14-17-28-23)18-20(24)21-19-25-22(2,3)26-21/h20-21,24H,4-19H2,1-3H3/t20-,21+/m1/s1
InChIKeyZBMDRLDHMDPUJV-RTWAWAEBSA-N
MW432.74 g/mol
LogP6.77
Rot. Bonds14

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

(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol (PubChem CID 10432973) has the molecular formula C23H44O3S2 and a molecular weight of 432.74 g/mol. Its IUPAC name is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol
PubChem CID10432973
Molecular FormulaC23H44O3S2
Molecular Weight432.74 g/mol
Exact Mass432.27
IUPAC Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol
SMILESCCCCCCCCCCCCC1(C[C@@H](O)[C@@H]2COC(C)(C)O2)SCCCS1
InChIInChI=1S/C23H44O3S2/c1-4-5-6-7-8-9-10-11-12-13-15-23(27-16-14-17-28-23)18-20(24)21-19-25-22(2,3)26-21/h20-21,24H,4-19H2,1-3H3/t20-,21+/m1/s1
InChIKeyZBMDRLDHMDPUJV-RTWAWAEBSA-N
XLogP6.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol?
The IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol (CID 10432973) is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol.
What is the SMILES notation for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol?
The canonical SMILES for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol is CCCCCCCCCCCCC1(C[C@@H](O)[C@@H]2COC(C)(C)O2)SCCCS1.
What is the InChIKey of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol?
The InChIKey is ZBMDRLDHMDPUJV-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H44O3S2/c1-4-5-6-7-8-9-10-11-12-13-15-23(27-16-14-17-28-23)18-20(24)21-19-25-22(2,3)26-21/h20-21,24H,4-19H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol?
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol has a molecular weight of 432.74 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol is sourced from PubChem (CID 10432973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).