(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one

C21H20O5 — CID 163103545

IUPAC(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)[C@H]1O[C@H]1C(C)(C)O2
InChIInChI=1S/C21H20O5/c1-21(2)20-19(25-20)17-15(26-21)11-14(24-3)16(18(17)23)13(22)10-9-12-7-5-4-6-8-12/h4-11,19-20,23H,1-3H3/b10-9+/t19-,20-/m1/s1
InChIKeyBMZJUVJQWXFIKC-RMQQFATJSA-N
MW352.39 g/mol
LogP3.91
Rot. Bonds4

About (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one

(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one (PubChem CID 163103545) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one
PubChem CID163103545
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)[C@H]1O[C@H]1C(C)(C)O2
InChIInChI=1S/C21H20O5/c1-21(2)20-19(25-20)17-15(26-21)11-14(24-3)16(18(17)23)13(22)10-9-12-7-5-4-6-8-12/h4-11,19-20,23H,1-3H3/b10-9+/t19-,20-/m1/s1
InChIKeyBMZJUVJQWXFIKC-RMQQFATJSA-N
XLogP3.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one
CID 42607597
1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201265
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
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
[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl] 2-methylbut-2-enoate
CID 74819261
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452
(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one
CID 163193742
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
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
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one (CID 163103545) is (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one is COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)[C@H]1O[C@H]1C(C)(C)O2.
What is the InChIKey of (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one?
The InChIKey is BMZJUVJQWXFIKC-RMQQFATJSA-N. The full InChI is InChI=1S/C21H20O5/c1-21(2)20-19(25-20)17-15(26-21)11-14(24-3)16(18(17)23)13(22)10-9-12-7-5-4-6-8-12/h4-11,19-20,23H,1-3H3/b10-9+/t19-,20-/m1/s1.
What are the key properties of (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one has a molecular weight of 352.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 163103545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).