(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one

C18H16O5 — CID 163193742

IUPAC(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1O[C@@H](C)O2
InChIInChI=1S/C18H16O5/c1-11-22-17-15(21-2)10-14(20)16(18(17)23-11)13(19)9-8-12-6-4-3-5-7-12/h3-11,20H,1-2H3/b9-8+/t11-/m1/s1
InChIKeyVVSMBXXUUVGZBL-ANYFNZRUSA-N
MW312.32 g/mol
LogP3.41
Rot. Bonds4

About (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 163193742) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one
PubChem CID163193742
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1O[C@@H](C)O2
InChIInChI=1S/C18H16O5/c1-11-22-17-15(21-2)10-14(20)16(18(17)23-11)13(19)9-8-12-6-4-3-5-7-12/h3-11,20H,1-2H3/b9-8+/t11-/m1/s1
InChIKeyVVSMBXXUUVGZBL-ANYFNZRUSA-N
XLogP3.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
1-[(2R,3S)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982165
1-[(2S,3R)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982166
(E)-1-[(2S,3S)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 101472268
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl] 2-methylbut-2-enoate
CID 74819261
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
(E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one
CID 5315897
1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 74941365
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 44578090
1-[(2S)-4-hydroxy-6-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-3-phenylprop-2-en-1-one
CID 162955606

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one (CID 163193742) is (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one is COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1O[C@@H](C)O2.
What is the InChIKey of (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one?
The InChIKey is VVSMBXXUUVGZBL-ANYFNZRUSA-N. The full InChI is InChI=1S/C18H16O5/c1-11-22-17-15(21-2)10-14(20)16(18(17)23-11)13(19)9-8-12-6-4-3-5-7-12/h3-11,20H,1-2H3/b9-8+/t11-/m1/s1.
What are the key properties of (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 312.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 163193742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).