(2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid

C13H20O7 — CID 54007584

IUPAC(2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)OC2(CCC(CO)CC2)O[C@@]1(C)C(=O)O
InChIInChI=1S/C13H20O7/c1-11(9(15)16)12(2,10(17)18)20-13(19-11)5-3-8(7-14)4-6-13/h8,14H,3-7H2,1-2H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyKPZJWLYVLDYQBZ-RYUDHWBXSA-N
MW288.30 g/mol
LogP0.60
Rot. Bonds3

About (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid

(2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid (PubChem CID 54007584) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid
PubChem CID54007584
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)OC2(CCC(CO)CC2)O[C@@]1(C)C(=O)O
InChIInChI=1S/C13H20O7/c1-11(9(15)16)12(2,10(17)18)20-13(19-11)5-3-8(7-14)4-6-13/h8,14H,3-7H2,1-2H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyKPZJWLYVLDYQBZ-RYUDHWBXSA-N
XLogP0.60
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid?
The IUPAC name of (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid (CID 54007584) is (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid is C[C@@]1(C(=O)O)OC2(CCC(CO)CC2)O[C@@]1(C)C(=O)O.
What is the InChIKey of (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid?
The InChIKey is KPZJWLYVLDYQBZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20O7/c1-11(9(15)16)12(2,10(17)18)20-13(19-11)5-3-8(7-14)4-6-13/h8,14H,3-7H2,1-2H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid?
(2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8-(hydroxymethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylic acid is sourced from PubChem (CID 54007584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).