2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid

C22H40O12 — CID 90907476

IUPAC2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid
SMILESCCCCCCCCC(C(=O)O)(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-22(21(31)32,19-17(29)15(27)13(25)11(9-23)33-19)20-18(30)16(28)14(26)12(10-24)34-20/h11-20,23-30H,2-10H2,1H3,(H,31,32)/t11-,12-,13-,14-,15+,16+,17-,18-,19?,20?,22?/m1/s1
InChIKeyQMUPSPWZVWJZIQ-AJKUPXSPSA-N
MW496.55 g/mol
LogP-2.51
Rot. Bonds12

About 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid

2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid (PubChem CID 90907476) has the molecular formula C22H40O12 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid.

Molecular Properties

Compound Name2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid
PubChem CID90907476
Molecular FormulaC22H40O12
Molecular Weight496.55 g/mol
Exact Mass496.25
IUPAC Name2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid
SMILESCCCCCCCCC(C(=O)O)(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-22(21(31)32,19-17(29)15(27)13(25)11(9-23)33-19)20-18(30)16(28)14(26)12(10-24)34-20/h11-20,23-30H,2-10H2,1H3,(H,31,32)/t11-,12-,13-,14-,15+,16+,17-,18-,19?,20?,22?/m1/s1
InChIKeyQMUPSPWZVWJZIQ-AJKUPXSPSA-N
XLogP-2.51
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.55
LogP ≤ 5-2.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid?
The IUPAC name of 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid (CID 90907476) is 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid.
What is the SMILES notation for 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid?
The canonical SMILES for 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid is CCCCCCCCC(C(=O)O)(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid?
The InChIKey is QMUPSPWZVWJZIQ-AJKUPXSPSA-N. The full InChI is InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-22(21(31)32,19-17(29)15(27)13(25)11(9-23)33-19)20-18(30)16(28)14(26)12(10-24)34-20/h11-20,23-30H,2-10H2,1H3,(H,31,32)/t11-,12-,13-,14-,15+,16+,17-,18-,19?,20?,22?/m1/s1.
What are the key properties of 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid?
2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid has a molecular weight of 496.55 g/mol, XLogP of -2.51, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid is sourced from PubChem (CID 90907476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).