methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate

C17H24O6S — CID 70827521

IUPACmethyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCCCCOC1C(O)[C@H](Sc2ccccc2)OC(C(=O)OC)[C@H]1O
InChIInChI=1S/C17H24O6S/c1-3-4-10-22-14-12(18)15(16(20)21-2)23-17(13(14)19)24-11-8-6-5-7-9-11/h5-9,12-15,17-19H,3-4,10H2,1-2H3/t12-,13?,14?,15?,17-/m0/s1
InChIKeyFWTLVKQMULXQFB-UIHSVCCWSA-N
MW356.44 g/mol
LogP1.58
Rot. Bonds7

About methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate

methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 70827521) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate
PubChem CID70827521
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Namemethyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCCCCOC1C(O)[C@H](Sc2ccccc2)OC(C(=O)OC)[C@H]1O
InChIInChI=1S/C17H24O6S/c1-3-4-10-22-14-12(18)15(16(20)21-2)23-17(13(14)19)24-11-8-6-5-7-9-11/h5-9,12-15,17-19H,3-4,10H2,1-2H3/t12-,13?,14?,15?,17-/m0/s1
InChIKeyFWTLVKQMULXQFB-UIHSVCCWSA-N
XLogP1.58
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate (CID 70827521) is methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate is CCCCOC1C(O)[C@H](Sc2ccccc2)OC(C(=O)OC)[C@H]1O.
What is the InChIKey of methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is FWTLVKQMULXQFB-UIHSVCCWSA-N. The full InChI is InChI=1S/C17H24O6S/c1-3-4-10-22-14-12(18)15(16(20)21-2)23-17(13(14)19)24-11-8-6-5-7-9-11/h5-9,12-15,17-19H,3-4,10H2,1-2H3/t12-,13?,14?,15?,17-/m0/s1.
What are the key properties of methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate?
methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 70827521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).