1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one

C28H36O6 — CID 46196843

IUPAC1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one
SMILESCC1(C)O[C@@H]([C@@H](OCc2ccccc2)c2ccccc2)[C@@H](C(=O)CCCOC2CCCCO2)O1
InChIInChI=1S/C28H36O6/c1-28(2)33-26(23(29)16-11-19-31-24-17-9-10-18-30-24)27(34-28)25(22-14-7-4-8-15-22)32-20-21-12-5-3-6-13-21/h3-8,12-15,24-27H,9-11,16-20H2,1-2H3/t24?,25-,26+,27-/m0/s1
InChIKeyPGQKJCVESWEURW-ZAEYVGPMSA-N
MW468.59 g/mol
LogP5.36
Rot. Bonds11

About 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one

1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one (PubChem CID 46196843) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one
PubChem CID46196843
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one
SMILESCC1(C)O[C@@H]([C@@H](OCc2ccccc2)c2ccccc2)[C@@H](C(=O)CCCOC2CCCCO2)O1
InChIInChI=1S/C28H36O6/c1-28(2)33-26(23(29)16-11-19-31-24-17-9-10-18-30-24)27(34-28)25(22-14-7-4-8-15-22)32-20-21-12-5-3-6-13-21/h3-8,12-15,24-27H,9-11,16-20H2,1-2H3/t24?,25-,26+,27-/m0/s1
InChIKeyPGQKJCVESWEURW-ZAEYVGPMSA-N
XLogP5.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethanone, 1,2-diphenyl-2-((tetrahydro-2H-pyran-2-yl)oxy)-
CID 103509
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
CID 46933696
Mls003107267
CID 320172
1,6-Anhydro-4-O-benzyl-3-deoxy-beta-D-erythro-hexopyranos-2-ulose
CID 67930744
(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440832
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-[(4-phenylphenyl)methoxy]-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926917
Methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 72714023
L-Idopyranuronic acid, 3-O-(phenylmethyl)-, methyl ester, triacetate
CID 10862793
ethyl (2R,4R,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate
CID 24806513
(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 102277256
ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate
CID 135067185

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one?
The IUPAC name of 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one (CID 46196843) is 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one.
What is the SMILES notation for 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one?
The canonical SMILES for 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one is CC1(C)O[C@@H]([C@@H](OCc2ccccc2)c2ccccc2)[C@@H](C(=O)CCCOC2CCCCO2)O1.
What is the InChIKey of 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one?
The InChIKey is PGQKJCVESWEURW-ZAEYVGPMSA-N. The full InChI is InChI=1S/C28H36O6/c1-28(2)33-26(23(29)16-11-19-31-24-17-9-10-18-30-24)27(34-28)25(22-14-7-4-8-15-22)32-20-21-12-5-3-6-13-21/h3-8,12-15,24-27H,9-11,16-20H2,1-2H3/t24?,25-,26+,27-/m0/s1.
What are the key properties of 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one?
1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one has a molecular weight of 468.59 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-2,2-dimethyl-5-[(S)-phenyl(phenylmethoxy)methyl]-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)butan-1-one is sourced from PubChem (CID 46196843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).