3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one

C18H26O6 — CID 154714823

IUPAC3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one
SMILESCOC1O[C@H](C(=O)CCc2ccccc2)C(OC)C(OC)C1OC
InChIInChI=1S/C18H26O6/c1-20-15-14(13(19)11-10-12-8-6-5-7-9-12)24-18(23-4)17(22-3)16(15)21-2/h5-9,14-18H,10-11H2,1-4H3/t14-,15?,16?,17?,18?/m1/s1
InChIKeyJZMIBNXKTQATGZ-CZVCLPBNSA-N
MW338.40 g/mol
LogP1.60
Rot. Bonds8

About 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one

3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one (PubChem CID 154714823) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one
PubChem CID154714823
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one
SMILESCOC1O[C@H](C(=O)CCc2ccccc2)C(OC)C(OC)C1OC
InChIInChI=1S/C18H26O6/c1-20-15-14(13(19)11-10-12-8-6-5-7-9-12)24-18(23-4)17(22-3)16(15)21-2/h5-9,14-18H,10-11H2,1-4H3/t14-,15?,16?,17?,18?/m1/s1
InChIKeyJZMIBNXKTQATGZ-CZVCLPBNSA-N
XLogP1.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one with MolForge

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Related Compounds

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[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-2-yl]methyl acetate
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2-Phenylethyl beta-D-glucopyranosiduronic acid
CID 24862077
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid
CID 154699469
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid
CID 154700147
(E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-phenylbut-3-en-2-one
CID 45273185
(R)-Ibuprofen glucuronide
CID 92278485
Ibuprofen Acyl-beta-D-glucuronide
CID 15920271
PROPAFENONE_met038
CID 131831704
Acetic acid,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dioxo-4-(1-phenyl-2-propen-1-yl)furan-4-yl ester
CID 386050

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one (CID 154714823) is 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one is COC1O[C@H](C(=O)CCc2ccccc2)C(OC)C(OC)C1OC.
What is the InChIKey of 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one?
The InChIKey is JZMIBNXKTQATGZ-CZVCLPBNSA-N. The full InChI is InChI=1S/C18H26O6/c1-20-15-14(13(19)11-10-12-8-6-5-7-9-12)24-18(23-4)17(22-3)16(15)21-2/h5-9,14-18H,10-11H2,1-4H3/t14-,15?,16?,17?,18?/m1/s1.
What are the key properties of 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one?
3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one has a molecular weight of 338.40 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one is sourced from PubChem (CID 154714823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).