(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one

C14H18O3 — CID 158721610

IUPAC(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
SMILESC[C@@H]1COC(=O)[C@H](C)[C@@H]1OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-10-8-17-14(15)11(2)13(10)16-9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyIJZIAVULTZQCNV-NQBHXWOUSA-N
MW234.29 g/mol
LogP2.40
Rot. Bonds3

About (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one

(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one (PubChem CID 158721610) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
PubChem CID158721610
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
SMILESC[C@@H]1COC(=O)[C@H](C)[C@@H]1OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-10-8-17-14(15)11(2)13(10)16-9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyIJZIAVULTZQCNV-NQBHXWOUSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R,5R)-2,3,5-trimethyl-4-phenylmethoxyoxane
CID 158772730
4-benzyl-3-methyloxolan-2-one
CID 86193814
(3R,4S)-4-methyl-2-methylidene-3-phenylmethoxyoxolane
CID 167192041
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
CID 134866923
(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11254785
(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 46210993
[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium
CID 140620673
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one?
The IUPAC name of (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one (CID 158721610) is (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one.
What is the SMILES notation for (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one?
The canonical SMILES for (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one is C[C@@H]1COC(=O)[C@H](C)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one?
The InChIKey is IJZIAVULTZQCNV-NQBHXWOUSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-8-17-14(15)11(2)13(10)16-9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11-,13-/m1/s1.
What are the key properties of (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one?
(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one is sourced from PubChem (CID 158721610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).