2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal

C10H16O3 — CID 13081518

IUPAC2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal
SMILESCC(C=O)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C10H16O3/c1-6-4-7(2)10(12)13-9(6)8(3)5-11/h5-9H,4H2,1-3H3/t6-,7+,8?,9-/m0/s1
InChIKeyNOQXZVKCFUOBCC-CUIKDFOKSA-N
MW184.23 g/mol
LogP1.41
Rot. Bonds2

About 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal

2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal (PubChem CID 13081518) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal.

Molecular Properties

Compound Name2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal
PubChem CID13081518
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal
SMILESCC(C=O)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C10H16O3/c1-6-4-7(2)10(12)13-9(6)8(3)5-11/h5-9H,4H2,1-3H3/t6-,7+,8?,9-/m0/s1
InChIKeyNOQXZVKCFUOBCC-CUIKDFOKSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R,5S,6S)-6-[(2S)-1-hydroxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 10997748
(3R,5S)-5-[(1R)-1-hydroxy-3-methylbutyl]-3-methyloxolan-2-one
CID 10012657
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(2R)-2-[(2S)-3,5-dimethyl-6-propan-2-yloxyoxan-2-yl]propanal
CID 134854754
(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one
CID 130918436
(3R,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one
CID 142897211
N-[(1S)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]acetamide
CID 59872962
3-methyl-5-[1-(phosphanylamino)ethyl]oxolan-2-one
CID 21062054
5-hydroxy-3-methyloxolan-2-one
CID 12794198
(4-methyl-5-oxooxolan-2-yl)methyl formate
CID 162736854

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal?
The IUPAC name of 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal (CID 13081518) is 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal.
What is the SMILES notation for 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal?
The canonical SMILES for 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal is CC(C=O)[C@H]1OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal?
The InChIKey is NOQXZVKCFUOBCC-CUIKDFOKSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-4-7(2)10(12)13-9(6)8(3)5-11/h5-9H,4H2,1-3H3/t6-,7+,8?,9-/m0/s1.
What are the key properties of 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal?
2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal has a molecular weight of 184.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal is sourced from PubChem (CID 13081518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).