methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate

C16H30O6S — CID 67582521

IUPACmethyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate
SMILESCOC(=O)CCCCCCCCS[C@H]1C[C@H](O)[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H30O6S/c1-21-14(19)8-6-4-2-3-5-7-9-23-15-10-12(18)16(20)13(11-17)22-15/h12-13,15-18,20H,2-11H2,1H3/t12-,13+,15-,16+/m0/s1
InChIKeyNCDYFIOZBWJYMZ-LQKXBSAESA-N
MW350.48 g/mol
LogP1.45
Rot. Bonds11

About methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate

methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate (PubChem CID 67582521) has the molecular formula C16H30O6S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate.

Molecular Properties

Compound Namemethyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate
PubChem CID67582521
Molecular FormulaC16H30O6S
Molecular Weight350.48 g/mol
Exact Mass350.18
IUPAC Namemethyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate
SMILESCOC(=O)CCCCCCCCS[C@H]1C[C@H](O)[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H30O6S/c1-21-14(19)8-6-4-2-3-5-7-9-23-15-10-12(18)16(20)13(11-17)22-15/h12-13,15-18,20H,2-11H2,1H3/t12-,13+,15-,16+/m0/s1
InChIKeyNCDYFIOZBWJYMZ-LQKXBSAESA-N
XLogP1.45
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate?
The IUPAC name of methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate (CID 67582521) is methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate.
What is the SMILES notation for methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate?
The canonical SMILES for methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate is COC(=O)CCCCCCCCS[C@H]1C[C@H](O)[C@@H](O)[C@@H](CO)O1.
What is the InChIKey of methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate?
The InChIKey is NCDYFIOZBWJYMZ-LQKXBSAESA-N. The full InChI is InChI=1S/C16H30O6S/c1-21-14(19)8-6-4-2-3-5-7-9-23-15-10-12(18)16(20)13(11-17)22-15/h12-13,15-18,20H,2-11H2,1H3/t12-,13+,15-,16+/m0/s1.
What are the key properties of methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate?
methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate has a molecular weight of 350.48 g/mol, XLogP of 1.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoate is sourced from PubChem (CID 67582521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).