(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one

C11H20O5 — CID 46832767

IUPAC(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one
SMILESCC(O)C(C)C(O)[C@]1(C)OC(=O)[C@@H](C)[C@H]1O
InChIInChI=1S/C11H20O5/c1-5(7(3)12)8(13)11(4)9(14)6(2)10(15)16-11/h5-9,12-14H,1-4H3/t5?,6-,7?,8?,9+,11-/m0/s1
InChIKeyHNZKRSKSIABLNS-FBJXJEMPSA-N
MW232.28 g/mol
LogP-0.32
Rot. Bonds3

About (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one

(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one (PubChem CID 46832767) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one
PubChem CID46832767
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one
SMILESCC(O)C(C)C(O)[C@]1(C)OC(=O)[C@@H](C)[C@H]1O
InChIInChI=1S/C11H20O5/c1-5(7(3)12)8(13)11(4)9(14)6(2)10(15)16-11/h5-9,12-14H,1-4H3/t5?,6-,7?,8?,9+,11-/m0/s1
InChIKeyHNZKRSKSIABLNS-FBJXJEMPSA-N
XLogP-0.32
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one (CID 46832767) is (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one is CC(O)C(C)C(O)[C@]1(C)OC(=O)[C@@H](C)[C@H]1O.
What is the InChIKey of (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one?
The InChIKey is HNZKRSKSIABLNS-FBJXJEMPSA-N. The full InChI is InChI=1S/C11H20O5/c1-5(7(3)12)8(13)11(4)9(14)6(2)10(15)16-11/h5-9,12-14H,1-4H3/t5?,6-,7?,8?,9+,11-/m0/s1.
What are the key properties of (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one?
(3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one has a molecular weight of 232.28 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-(1,3-dihydroxy-2-methylbutyl)-4-hydroxy-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 46832767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).