(3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one

C12H20O4 — CID 135037127

IUPAC(3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@H]2CC[C@H](CO)O2)OC1=O
InChIInChI=1S/C12H20O4/c1-7-5-8(2)12(14)16-11(7)10-4-3-9(6-13)15-10/h7-11,13H,3-6H2,1-2H3/t7-,8+,9+,10+,11-/m0/s1
InChIKeyVFWBEQNSCIPITC-LXUNUROVSA-N
MW228.29 g/mol
LogP1.11
Rot. Bonds2

About (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one

(3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one (PubChem CID 135037127) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one
PubChem CID135037127
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@H]2CC[C@H](CO)O2)OC1=O
InChIInChI=1S/C12H20O4/c1-7-5-8(2)12(14)16-11(7)10-4-3-9(6-13)15-10/h7-11,13H,3-6H2,1-2H3/t7-,8+,9+,10+,11-/m0/s1
InChIKeyVFWBEQNSCIPITC-LXUNUROVSA-N
XLogP1.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Sorbitan Isostearate
CID 91886584
Takinolide dimer
CID 44222047
Tanikolide dimer
CID 46886715
Malyngolide dimer
CID 46211780
Malyngolide
CID 155655
6-(Hydroxymethyl)-3-methyl-6-nonyloxan-2-one
CID 10423283
Communiol A
CID 10104743
Dihydro Mupirocin
CID 445603
2-[2-(Oxolan-2-yl)ethyl]decanoic acid
CID 156015011
Communiol C
CID 10261875
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
(3S,5S,6S)-Communiol C
CID 11506590

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one (CID 135037127) is (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one is C[C@@H]1C[C@H](C)[C@@H]([C@H]2CC[C@H](CO)O2)OC1=O.
What is the InChIKey of (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one?
The InChIKey is VFWBEQNSCIPITC-LXUNUROVSA-N. The full InChI is InChI=1S/C12H20O4/c1-7-5-8(2)12(14)16-11(7)10-4-3-9(6-13)15-10/h7-11,13H,3-6H2,1-2H3/t7-,8+,9+,10+,11-/m0/s1.
What are the key properties of (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one?
(3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-6-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 135037127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).