[(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate

C12H24O5S — CID 172837260

IUPAC[(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC[C@@H](O)[C@@H](O)C(O)CC(C)(C)C
InChIInChI=1S/C12H24O5S/c1-7(18)11(16)17-6-9(14)10(15)8(13)5-12(2,3)4/h7-10,13-15,18H,5-6H2,1-4H3/t7?,8?,9-,10+/m1/s1
InChIKeyWHWXKNNDCTWLCB-BMNUFHGDSA-N
MW280.39 g/mol
LogP0.37
Rot. Bonds6

About [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate

[(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate (PubChem CID 172837260) has the molecular formula C12H24O5S and a molecular weight of 280.39 g/mol. Its IUPAC name is [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate
PubChem CID172837260
Molecular FormulaC12H24O5S
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name[(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate
SMILESCC(S)C(=O)OC[C@@H](O)[C@@H](O)C(O)CC(C)(C)C
InChIInChI=1S/C12H24O5S/c1-7(18)11(16)17-6-9(14)10(15)8(13)5-12(2,3)4/h7-10,13-15,18H,5-6H2,1-4H3/t7?,8?,9-,10+/m1/s1
InChIKeyWHWXKNNDCTWLCB-BMNUFHGDSA-N
XLogP0.37
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate?
The IUPAC name of [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate (CID 172837260) is [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate.
What is the SMILES notation for [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate?
The canonical SMILES for [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate is CC(S)C(=O)OC[C@@H](O)[C@@H](O)C(O)CC(C)(C)C.
What is the InChIKey of [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate?
The InChIKey is WHWXKNNDCTWLCB-BMNUFHGDSA-N. The full InChI is InChI=1S/C12H24O5S/c1-7(18)11(16)17-6-9(14)10(15)8(13)5-12(2,3)4/h7-10,13-15,18H,5-6H2,1-4H3/t7?,8?,9-,10+/m1/s1.
What are the key properties of [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate?
[(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate has a molecular weight of 280.39 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3,4-trihydroxy-6,6-dimethylheptyl] 2-sulfanylpropanoate is sourced from PubChem (CID 172837260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).