(4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one

C14H24O8 — CID 163190233

IUPAC(4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one
SMILESCC1(C)OC(=O)C[C@H]1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O8/c1-14(2)7(5-9(16)22-14)3-4-20-13-12(19)11(18)10(17)8(6-15)21-13/h7-8,10-13,15,17-19H,3-6H2,1-2H3/t7-,8-,10-,11+,12-,13-/m1/s1
InChIKeyFKEVUODPBVBGOT-ITBWZIIFSA-N
MW320.34 g/mol
LogP-1.47
Rot. Bonds5

About (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one

(4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one (PubChem CID 163190233) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one
PubChem CID163190233
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name(4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one
SMILESCC1(C)OC(=O)C[C@H]1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O8/c1-14(2)7(5-9(16)22-14)3-4-20-13-12(19)11(18)10(17)8(6-15)21-13/h7-8,10-13,15,17-19H,3-6H2,1-2H3/t7-,8-,10-,11+,12-,13-/m1/s1
InChIKeyFKEVUODPBVBGOT-ITBWZIIFSA-N
XLogP-1.47
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one?
The IUPAC name of (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one (CID 163190233) is (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one.
What is the SMILES notation for (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one?
The canonical SMILES for (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one is CC1(C)OC(=O)C[C@H]1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one?
The InChIKey is FKEVUODPBVBGOT-ITBWZIIFSA-N. The full InChI is InChI=1S/C14H24O8/c1-14(2)7(5-9(16)22-14)3-4-20-13-12(19)11(18)10(17)8(6-15)21-13/h7-8,10-13,15,17-19H,3-6H2,1-2H3/t7-,8-,10-,11+,12-,13-/m1/s1.
What are the key properties of (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one?
(4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one has a molecular weight of 320.34 g/mol, XLogP of -1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one is sourced from PubChem (CID 163190233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).