methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate

C24H38O11S — CID 67583433

IUPACmethyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate
SMILESCOC(=O)CCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H38O11S/c1-15(25)31-14-19-21(32-16(2)26)22(33-17(3)27)23(34-18(4)28)24(35-19)36-13-11-9-7-6-8-10-12-20(29)30-5/h19,21-24H,6-14H2,1-5H3/t19-,21-,22+,23+,24+/m1/s1
InChIKeyDKZROOFHDRFDJN-AZKGINQHSA-N
MW534.62 g/mol
LogP2.71
Rot. Bonds15

About methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate

methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate (PubChem CID 67583433) has the molecular formula C24H38O11S and a molecular weight of 534.62 g/mol. Its IUPAC name is methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate.

Molecular Properties

Compound Namemethyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate
PubChem CID67583433
Molecular FormulaC24H38O11S
Molecular Weight534.62 g/mol
Exact Mass534.21
IUPAC Namemethyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate
SMILESCOC(=O)CCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H38O11S/c1-15(25)31-14-19-21(32-16(2)26)22(33-17(3)27)23(34-18(4)28)24(35-19)36-13-11-9-7-6-8-10-12-20(29)30-5/h19,21-24H,6-14H2,1-5H3/t19-,21-,22+,23+,24+/m1/s1
InChIKeyDKZROOFHDRFDJN-AZKGINQHSA-N
XLogP2.71
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate?
The IUPAC name of methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate (CID 67583433) is methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate.
What is the SMILES notation for methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate?
The canonical SMILES for methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate is COC(=O)CCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate?
The InChIKey is DKZROOFHDRFDJN-AZKGINQHSA-N. The full InChI is InChI=1S/C24H38O11S/c1-15(25)31-14-19-21(32-16(2)26)22(33-17(3)27)23(34-18(4)28)24(35-19)36-13-11-9-7-6-8-10-12-20(29)30-5/h19,21-24H,6-14H2,1-5H3/t19-,21-,22+,23+,24+/m1/s1.
What are the key properties of methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate?
methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate has a molecular weight of 534.62 g/mol, XLogP of 2.71, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate is sourced from PubChem (CID 67583433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).