methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate

C18H34O4S2 — CID 23253280

IUPACmethyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C1(CC[C@H](C)CO)SCCS1
InChIInChI=1S/C18H34O4S2/c1-12(11-19)6-7-18(23-8-9-24-18)14(3)10-13(2)16(20)15(4)17(21)22-5/h12-16,19-20H,6-11H2,1-5H3/t12-,13-,14+,15+,16-/m0/s1
InChIKeyVXJQDXBMMPPUEV-RBZJEDDUSA-N
MW378.60 g/mol
LogP3.40
Rot. Bonds10

About methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate

methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate (PubChem CID 23253280) has the molecular formula C18H34O4S2 and a molecular weight of 378.60 g/mol. Its IUPAC name is methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
PubChem CID23253280
Molecular FormulaC18H34O4S2
Molecular Weight378.60 g/mol
Exact Mass378.19
IUPAC Namemethyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCOC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C1(CC[C@H](C)CO)SCCS1
InChIInChI=1S/C18H34O4S2/c1-12(11-19)6-7-18(23-8-9-24-18)14(3)10-13(2)16(20)15(4)17(21)22-5/h12-16,19-20H,6-11H2,1-5H3/t12-,13-,14+,15+,16-/m0/s1
InChIKeyVXJQDXBMMPPUEV-RBZJEDDUSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The IUPAC name of methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate (CID 23253280) is methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate.
What is the SMILES notation for methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The canonical SMILES for methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is COC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C1(CC[C@H](C)CO)SCCS1.
What is the InChIKey of methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The InChIKey is VXJQDXBMMPPUEV-RBZJEDDUSA-N. The full InChI is InChI=1S/C18H34O4S2/c1-12(11-19)6-7-18(23-8-9-24-18)14(3)10-13(2)16(20)15(4)17(21)22-5/h12-16,19-20H,6-11H2,1-5H3/t12-,13-,14+,15+,16-/m0/s1.
What are the key properties of methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate has a molecular weight of 378.60 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,6R)-3-hydroxy-6-[2-[(3S)-4-hydroxy-3-methylbutyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is sourced from PubChem (CID 23253280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).