(E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one

C17H22O5 — CID 147339359

IUPAC(E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one
SMILESCC1O[C@H](CCC(=O)/C=C/c2ccccc2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H22O5/c1-11-15(19)17(21)16(20)14(22-11)10-9-13(18)8-7-12-5-3-2-4-6-12/h2-8,11,14-17,19-21H,9-10H2,1H3/b8-7+/t11?,14-,15-,16?,17+/m1/s1
InChIKeyDDEDFSDYJUNSMT-FCLTUNKKSA-N
MW306.36 g/mol
LogP0.92
Rot. Bonds5

About (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one

(E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one (PubChem CID 147339359) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one
PubChem CID147339359
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one
SMILESCC1O[C@H](CCC(=O)/C=C/c2ccccc2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H22O5/c1-11-15(19)17(21)16(20)14(22-11)10-9-13(18)8-7-12-5-3-2-4-6-12/h2-8,11,14-17,19-21H,9-10H2,1H3/b8-7+/t11?,14-,15-,16?,17+/m1/s1
InChIKeyDDEDFSDYJUNSMT-FCLTUNKKSA-N
XLogP0.92
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one with MolForge

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Related Compounds

2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
(E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one
CID 158960056
(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol
CID 90823416
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate
CID 162823300
(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 101375971
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
CID 67963326
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one?
The IUPAC name of (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one (CID 147339359) is (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one?
The canonical SMILES for (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one is CC1O[C@H](CCC(=O)/C=C/c2ccccc2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one?
The InChIKey is DDEDFSDYJUNSMT-FCLTUNKKSA-N. The full InChI is InChI=1S/C17H22O5/c1-11-15(19)17(21)16(20)14(22-11)10-9-13(18)8-7-12-5-3-2-4-6-12/h2-8,11,14-17,19-21H,9-10H2,1H3/b8-7+/t11?,14-,15-,16?,17+/m1/s1.
What are the key properties of (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one?
(E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one has a molecular weight of 306.36 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one is sourced from PubChem (CID 147339359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).