methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate

C24H42O4S2 — CID 10939459

IUPACmethyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCCCCCCCCCCCCC2(C)SCCS2)OC(=O)[C@H]1C
InChIInChI=1S/C24H42O4S2/c1-19-21(23(26)27-3)20(28-22(19)25)15-13-11-9-7-5-4-6-8-10-12-14-16-24(2)29-17-18-30-24/h19-21H,4-18H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyVCKAWKLKQLADRI-PCCBWWKXSA-N
MW458.73 g/mol
LogP6.60
Rot. Bonds15

About methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate

methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate (PubChem CID 10939459) has the molecular formula C24H42O4S2 and a molecular weight of 458.73 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate
PubChem CID10939459
Molecular FormulaC24H42O4S2
Molecular Weight458.73 g/mol
Exact Mass458.25
IUPAC Namemethyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCCCCCCCCCCCCC2(C)SCCS2)OC(=O)[C@H]1C
InChIInChI=1S/C24H42O4S2/c1-19-21(23(26)27-3)20(28-22(19)25)15-13-11-9-7-5-4-6-8-10-12-14-16-24(2)29-17-18-30-24/h19-21H,4-18H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyVCKAWKLKQLADRI-PCCBWWKXSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate (CID 10939459) is methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate is COC(=O)[C@H]1[C@H](CCCCCCCCCCCCCC2(C)SCCS2)OC(=O)[C@H]1C.
What is the InChIKey of methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate?
The InChIKey is VCKAWKLKQLADRI-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H42O4S2/c1-19-21(23(26)27-3)20(28-22(19)25)15-13-11-9-7-5-4-6-8-10-12-14-16-24(2)29-17-18-30-24/h19-21H,4-18H2,1-3H3/t19-,20-,21+/m0/s1.
What are the key properties of methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate?
methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate has a molecular weight of 458.73 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-4-methyl-2-[13-(2-methyl-1,3-dithiolan-2-yl)tridecyl]-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 10939459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).