[(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate

C34H30O7 — CID 163081181

IUPAC[(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate
SMILESC[C@H](COC(=O)/C=C/c1ccccc1)CC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C34H30O7/c1-21(20-39-27(36)15-14-22-10-6-4-7-11-22)18-26(35)30-31(38)29-25(23-12-8-5-9-13-23)19-28(37)40-32(29)24-16-17-34(2,3)41-33(24)30/h4-17,19,21,38H,18,20H2,1-3H3/b15-14+/t21-/m0/s1
InChIKeyBIBTVABFCFGSIJ-JLVIMGNISA-N
MW550.61 g/mol
LogP6.82
Rot. Bonds8

About [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate

[(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate (PubChem CID 163081181) has the molecular formula C34H30O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate
PubChem CID163081181
Molecular FormulaC34H30O7
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC Name[(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate
SMILESC[C@H](COC(=O)/C=C/c1ccccc1)CC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C34H30O7/c1-21(20-39-27(36)15-14-22-10-6-4-7-11-22)18-26(35)30-31(38)29-25(23-12-8-5-9-13-23)19-28(37)40-32(29)24-16-17-34(2,3)41-33(24)30/h4-17,19,21,38H,18,20H2,1-3H3/b15-14+/t21-/m0/s1
InChIKeyBIBTVABFCFGSIJ-JLVIMGNISA-N
XLogP6.82
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 163073543
5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 11167365
(9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 132584945
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate
CID 10597779
6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one
CID 74977395
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one
CID 131751500
1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 85402242
(12R,16S)-8-hydroxy-13,13-dimethyl-9-[(2S)-2-methylbutanoyl]-6-phenyl-3,11,14,15-tetraoxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraen-4-one
CID 162901736
5,7-dihydroxy-4-phenyl-6,8-bis(prop-2-enyl)chromen-2-one
CID 71463561
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate (CID 163081181) is [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate is C[C@H](COC(=O)/C=C/c1ccccc1)CC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2.
What is the InChIKey of [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate?
The InChIKey is BIBTVABFCFGSIJ-JLVIMGNISA-N. The full InChI is InChI=1S/C34H30O7/c1-21(20-39-27(36)15-14-22-10-6-4-7-11-22)18-26(35)30-31(38)29-25(23-12-8-5-9-13-23)19-28(37)40-32(29)24-16-17-34(2,3)41-33(24)30/h4-17,19,21,38H,18,20H2,1-3H3/b15-14+/t21-/m0/s1.
What are the key properties of [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate?
[(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate has a molecular weight of 550.61 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 163081181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).