(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one

C23H28O4 — CID 134866923

IUPAC(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
SMILESC[C@@H]1[C@H](OCc2ccccc2)[C@@H](C)C(=O)O[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C23H28O4/c1-17-21(13-14-25-15-19-9-5-3-6-10-19)27-23(24)18(2)22(17)26-16-20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3/t17-,18+,21+,22-/m0/s1
InChIKeyRWLYQGNWMORALD-KKXYHZGYSA-N
MW368.47 g/mol
LogP4.38
Rot. Bonds8

About (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one

(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one (PubChem CID 134866923) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
PubChem CID134866923
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
SMILESC[C@@H]1[C@H](OCc2ccccc2)[C@@H](C)C(=O)O[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C23H28O4/c1-17-21(13-14-25-15-19-9-5-3-6-10-19)27-23(24)18(2)22(17)26-16-20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3/t17-,18+,21+,22-/m0/s1
InChIKeyRWLYQGNWMORALD-KKXYHZGYSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one with MolForge

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Related Compounds

(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
CID 11361365
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
CID 123693532
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 46210993
(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
CID 158721610
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 77175213
triethyl-[(3S,4S,5R,6S)-5-methyl-2-methylidene-6-(2-phenylmethoxyethyl)-3-triethylsilyloxyoxan-4-yl]oxysilane
CID 46209621
(3R,5S,7R,8S)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one
CID 11396497
(3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one
CID 11604561

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one?
The IUPAC name of (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one (CID 134866923) is (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one.
What is the SMILES notation for (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one?
The canonical SMILES for (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one is C[C@@H]1[C@H](OCc2ccccc2)[C@@H](C)C(=O)O[C@@H]1CCOCc1ccccc1.
What is the InChIKey of (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one?
The InChIKey is RWLYQGNWMORALD-KKXYHZGYSA-N. The full InChI is InChI=1S/C23H28O4/c1-17-21(13-14-25-15-19-9-5-3-6-10-19)27-23(24)18(2)22(17)26-16-20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3/t17-,18+,21+,22-/m0/s1.
What are the key properties of (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one?
(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one has a molecular weight of 368.47 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one is sourced from PubChem (CID 134866923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).