[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate

C23H42O9S — CID 44607251

IUPAC[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H42O9S/c1-3-4-5-6-7-8-9-10-11-12-19(26)30-14-17(13-24)31-23-22(29)21(28)20(27)18(32-23)15-33-16(2)25/h17-18,20-24,27-29H,3-15H2,1-2H3/t17-,18+,20+,21-,22+,23+/m0/s1
InChIKeyVCVQXZJWXCSYFP-MZXGMOTRSA-N
MW494.65 g/mol
LogP1.92
Rot. Bonds17

About [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate

[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate (PubChem CID 44607251) has the molecular formula C23H42O9S and a molecular weight of 494.65 g/mol. Its IUPAC name is [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate
PubChem CID44607251
Molecular FormulaC23H42O9S
Molecular Weight494.65 g/mol
Exact Mass494.25
IUPAC Name[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H42O9S/c1-3-4-5-6-7-8-9-10-11-12-19(26)30-14-17(13-24)31-23-22(29)21(28)20(27)18(32-23)15-33-16(2)25/h17-18,20-24,27-29H,3-15H2,1-2H3/t17-,18+,20+,21-,22+,23+/m0/s1
InChIKeyVCVQXZJWXCSYFP-MZXGMOTRSA-N
XLogP1.92
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
Sulfoquinovosyl dipalmitoyl glyceride
CID 159321
6-Lauroyl ethyl glucoside
CID 11143640
Monogalactosyldiacylglycerol-palmitoyl
CID 10462651
sodium [(2S,3S,4S,5R,6S)-6-[2,3-di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 23719635
(2S)-2,3-Bis((1-oxohexadecyl)oxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside
CID 481096
[3-octadecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 11115421
sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(octadecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 45271018
[3-dodecanoyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 45271872
sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(dodecanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 45272737
sodium [(2S,3S,4S,5R,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 44593359
Acremomannolipin A
CID 71474139

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate?
The IUPAC name of [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate (CID 44607251) is [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate?
The canonical SMILES for [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate?
The InChIKey is VCVQXZJWXCSYFP-MZXGMOTRSA-N. The full InChI is InChI=1S/C23H42O9S/c1-3-4-5-6-7-8-9-10-11-12-19(26)30-14-17(13-24)31-23-22(29)21(28)20(27)18(32-23)15-33-16(2)25/h17-18,20-24,27-29H,3-15H2,1-2H3/t17-,18+,20+,21-,22+,23+/m0/s1.
What are the key properties of [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate?
[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate has a molecular weight of 494.65 g/mol, XLogP of 1.92, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate is sourced from PubChem (CID 44607251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).