methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate

C15H28O6S — CID 67583442

IUPACmethyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate
SMILESCOC(=O)CCCCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H28O6S/c1-20-12(17)8-6-4-2-3-5-7-9-22-15-14(19)13(18)11(16)10-21-15/h11,13-16,18-19H,2-10H2,1H3/t11-,13+,14-,15+/m1/s1
InChIKeyBKKKPIMEVUWDHD-BEAPCOKYSA-N
MW336.45 g/mol
LogP1.06
Rot. Bonds10

About methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate

methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate (PubChem CID 67583442) has the molecular formula C15H28O6S and a molecular weight of 336.45 g/mol. Its IUPAC name is methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate.

Molecular Properties

Compound Namemethyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate
PubChem CID67583442
Molecular FormulaC15H28O6S
Molecular Weight336.45 g/mol
Exact Mass336.16
IUPAC Namemethyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate
SMILESCOC(=O)CCCCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H28O6S/c1-20-12(17)8-6-4-2-3-5-7-9-22-15-14(19)13(18)11(16)10-21-15/h11,13-16,18-19H,2-10H2,1H3/t11-,13+,14-,15+/m1/s1
InChIKeyBKKKPIMEVUWDHD-BEAPCOKYSA-N
XLogP1.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.06
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,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate?
The IUPAC name of methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate (CID 67583442) is methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate.
What is the SMILES notation for methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate?
The canonical SMILES for methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate is COC(=O)CCCCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate?
The InChIKey is BKKKPIMEVUWDHD-BEAPCOKYSA-N. The full InChI is InChI=1S/C15H28O6S/c1-20-12(17)8-6-4-2-3-5-7-9-22-15-14(19)13(18)11(16)10-21-15/h11,13-16,18-19H,2-10H2,1H3/t11-,13+,14-,15+/m1/s1.
What are the key properties of methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate?
methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate has a molecular weight of 336.45 g/mol, XLogP of 1.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylnonanoate is sourced from PubChem (CID 67583442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).