(4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C15H24O8 — CID 70617972

IUPAC(4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OC3(CCCCC3)O[C@@H]2CO)[C@](O)(C(=O)O)O1
InChIInChI=1S/C15H24O8/c1-13(2)22-11(15(19,23-13)12(17)18)10-9(8-16)20-14(21-10)6-4-3-5-7-14/h9-11,16,19H,3-8H2,1-2H3,(H,17,18)/t9-,10-,11+,15-/m1/s1
InChIKeySOVQJLBHNIYJGB-YYHMBLRTSA-N
MW332.35 g/mol
LogP0.35
Rot. Bonds3

About (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 70617972) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID70617972
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name(4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OC3(CCCCC3)O[C@@H]2CO)[C@](O)(C(=O)O)O1
InChIInChI=1S/C15H24O8/c1-13(2)22-11(15(19,23-13)12(17)18)10-9(8-16)20-14(21-10)6-4-3-5-7-14/h9-11,16,19H,3-8H2,1-2H3,(H,17,18)/t9-,10-,11+,15-/m1/s1
InChIKeySOVQJLBHNIYJGB-YYHMBLRTSA-N
XLogP0.35
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 70617972) is (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@@H]([C@@H]2OC3(CCCCC3)O[C@@H]2CO)[C@](O)(C(=O)O)O1.
What is the InChIKey of (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is SOVQJLBHNIYJGB-YYHMBLRTSA-N. The full InChI is InChI=1S/C15H24O8/c1-13(2)22-11(15(19,23-13)12(17)18)10-9(8-16)20-14(21-10)6-4-3-5-7-14/h9-11,16,19H,3-8H2,1-2H3,(H,17,18)/t9-,10-,11+,15-/m1/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 332.35 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 70617972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).