[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate

C22H40O12 — CID 2734158

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-11-14-16(26)18(28)19(29)21(32-14)34-22(12-24)20(30)17(27)13(10-23)33-22/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
InChIKeySTVGXWVWPOLILC-LUQRLMJOSA-N
MW496.55 g/mol
LogP-1.70
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate (PubChem CID 2734158) has the molecular formula C22H40O12 and a molecular weight of 496.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate
PubChem CID2734158
Molecular FormulaC22H40O12
Molecular Weight496.55 g/mol
Exact Mass496.25
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-11-14-16(26)18(28)19(29)21(32-14)34-22(12-24)20(30)17(27)13(10-23)33-22/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
InChIKeySTVGXWVWPOLILC-LUQRLMJOSA-N
XLogP-1.70
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.55
LogP ≤ 5-1.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate (CID 2734158) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate is CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate?
The InChIKey is STVGXWVWPOLILC-LUQRLMJOSA-N. The full InChI is InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-11-14-16(26)18(28)19(29)21(32-14)34-22(12-24)20(30)17(27)13(10-23)33-22/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate?
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate has a molecular weight of 496.55 g/mol, XLogP of -1.70, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl decanoate is sourced from PubChem (CID 2734158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).