(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one

C17H24O3 — CID 10989510

IUPAC(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](C)COCc2ccccc2)OC1=O
InChIInChI=1S/C17H24O3/c1-12-9-13(2)17(18)20-16(12)14(3)10-19-11-15-7-5-4-6-8-15/h4-8,12-14,16H,9-11H2,1-3H3/t12-,13+,14-,16-/m0/s1
InChIKeyNMRJKOOZZIVWPD-FQLMCAECSA-N
MW276.38 g/mol
LogP3.43
Rot. Bonds5

About (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one

(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one (PubChem CID 10989510) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
PubChem CID10989510
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](C)COCc2ccccc2)OC1=O
InChIInChI=1S/C17H24O3/c1-12-9-13(2)17(18)20-16(12)14(3)10-19-11-15-7-5-4-6-8-15/h4-8,12-14,16H,9-11H2,1-3H3/t12-,13+,14-,16-/m0/s1
InChIKeyNMRJKOOZZIVWPD-FQLMCAECSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
CID 10980960
(3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one
CID 102207627
trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
CID 10539288
(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one
CID 145469363
(3R,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3-(2-methylpropyl)oxolan-2-one
CID 66645562
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
(4S,5R,6R)-5-methyl-4-pent-4-en-2-yl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3-dioxane
CID 134937910
(2R,3S)-6-methoxy-3-methyl-2-[(2S)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran
CID 11572647
(2S,3R)-3,5-dimethyl-2-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-6-ol
CID 11807969
(2S,3aR,6R,7aR)-2-methoxy-2-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
CID 10892992

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one?
The IUPAC name of (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one (CID 10989510) is (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one.
What is the SMILES notation for (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one?
The canonical SMILES for (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one is C[C@@H]1C[C@H](C)[C@@H]([C@@H](C)COCc2ccccc2)OC1=O.
What is the InChIKey of (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one?
The InChIKey is NMRJKOOZZIVWPD-FQLMCAECSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-9-13(2)17(18)20-16(12)14(3)10-19-11-15-7-5-4-6-8-15/h4-8,12-14,16H,9-11H2,1-3H3/t12-,13+,14-,16-/m0/s1.
What are the key properties of (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one?
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one is sourced from PubChem (CID 10989510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).