(2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid

C18H28O8 — CID 11486234

IUPAC(2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H28O8/c1-9(2)13-7-6-10(3)8-14(13)26-18(23)16(25-12(5)20)15(17(21)22)24-11(4)19/h9-10,13-16H,6-8H2,1-5H3,(H,21,22)/t10?,13?,14?,15-,16-/m1/s1
InChIKeyXDFKBRJQCYLHFI-CWWYUQMFSA-N
MW372.41 g/mol
LogP1.94
Rot. Bonds7

About (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid

(2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (PubChem CID 11486234) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
PubChem CID11486234
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name(2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H28O8/c1-9(2)13-7-6-10(3)8-14(13)26-18(23)16(25-12(5)20)15(17(21)22)24-11(4)19/h9-10,13-16H,6-8H2,1-5H3,(H,21,22)/t10?,13?,14?,15-,16-/m1/s1
InChIKeyXDFKBRJQCYLHFI-CWWYUQMFSA-N
XLogP1.94
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (CID 11486234) is (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The InChIKey is XDFKBRJQCYLHFI-CWWYUQMFSA-N. The full InChI is InChI=1S/C18H28O8/c1-9(2)13-7-6-10(3)8-14(13)26-18(23)16(25-12(5)20)15(17(21)22)24-11(4)19/h9-10,13-16H,6-8H2,1-5H3,(H,21,22)/t10?,13?,14?,15-,16-/m1/s1.
What are the key properties of (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
(2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid has a molecular weight of 372.41 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 11486234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).