(2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid

C16H26O7 — CID 166782492

IUPAC(2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid
SMILESCC(C)C1CCC(C(=O)OC2O[C@H](C(=O)O)C[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C16H26O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-13(18)11(17)7-12(22-16)14(19)20/h8-13,16-18H,3-7H2,1-2H3,(H,19,20)/t9?,10?,11-,12-,13+,16?/m0/s1
InChIKeyPSDXDAOYRGDQBG-DZADABGBSA-N
MW330.38 g/mol
LogP0.91
Rot. Bonds4

About (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid

(2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid (PubChem CID 166782492) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid
PubChem CID166782492
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid
SMILESCC(C)C1CCC(C(=O)OC2O[C@H](C(=O)O)C[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C16H26O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-13(18)11(17)7-12(22-16)14(19)20/h8-13,16-18H,3-7H2,1-2H3,(H,19,20)/t9?,10?,11-,12-,13+,16?/m0/s1
InChIKeyPSDXDAOYRGDQBG-DZADABGBSA-N
XLogP0.91
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid (CID 166782492) is (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid is CC(C)C1CCC(C(=O)OC2O[C@H](C(=O)O)C[C@H](O)[C@H]2O)CC1.
What is the InChIKey of (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid?
The InChIKey is PSDXDAOYRGDQBG-DZADABGBSA-N. The full InChI is InChI=1S/C16H26O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-13(18)11(17)7-12(22-16)14(19)20/h8-13,16-18H,3-7H2,1-2H3,(H,19,20)/t9?,10?,11-,12-,13+,16?/m0/s1.
What are the key properties of (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid?
(2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4,5-dihydroxy-6-(4-propan-2-ylcyclohexanecarbonyl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 166782492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).