(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one

C29H38O7 — CID 143904314

IUPAC(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one
SMILESC=C(/C(=C\C)OC)C(C)C(C)=O.COc1cc(C)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2
InChIInChI=1S/C19H22O5.C10H16O2/c1-11-7-13(21-2)9-17-14(11)10-15(20)19(24-17)12-5-6-16(22-3)18(8-12)23-4;1-6-10(12-5)8(3)7(2)9(4)11/h5-9,15,19-20H,10H2,1-4H3;6-7H,3H2,1-2,4-5H3/b;10-6+/t15-,19+;/m0./s1
InChIKeyAZMCLDSELOSGFN-CIWQODPESA-N
MW498.62 g/mol
LogP5.38
Rot. Bonds8

About (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one

(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one (PubChem CID 143904314) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one.

Molecular Properties

Compound Name(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one
PubChem CID143904314
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one
SMILESC=C(/C(=C\C)OC)C(C)C(C)=O.COc1cc(C)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2
InChIInChI=1S/C19H22O5.C10H16O2/c1-11-7-13(21-2)9-17-14(11)10-15(20)19(24-17)12-5-6-16(22-3)18(8-12)23-4;1-6-10(12-5)8(3)7(2)9(4)11/h5-9,15,19-20H,10H2,1-4H3;6-7H,3H2,1-2,4-5H3/b;10-6+/t15-,19+;/m0./s1
InChIKeyAZMCLDSELOSGFN-CIWQODPESA-N
XLogP5.38
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-methyl-3,4-dihydro-2H-chromene
CID 22094936
(2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 86311085
2-[2-hydroxy-4-(3-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]acetic acid
CID 78056008
[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 71579211
[2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulfate
CID 71251657
[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
CID 86271617
3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 78054226
[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 23241616
(2R,3S,8R,9S,10S)-10-(2,4-dimethoxyphenyl)-2,8-bis(3,4-dimethoxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,9-diol
CID 162904106
(2R,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-8-(2-methylphenyl)-3,4-dihydro-2H-chromen-3-ol
CID 102088061
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10882910

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one?
The IUPAC name of (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one (CID 143904314) is (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one.
What is the SMILES notation for (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one?
The canonical SMILES for (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one is C=C(/C(=C\C)OC)C(C)C(C)=O.COc1cc(C)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2.
What is the InChIKey of (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one?
The InChIKey is AZMCLDSELOSGFN-CIWQODPESA-N. The full InChI is InChI=1S/C19H22O5.C10H16O2/c1-11-7-13(21-2)9-17-14(11)10-15(20)19(24-17)12-5-6-16(22-3)18(8-12)23-4;1-6-10(12-5)8(3)7(2)9(4)11/h5-9,15,19-20H,10H2,1-4H3;6-7H,3H2,1-2,4-5H3/b;10-6+/t15-,19+;/m0./s1.
What are the key properties of (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one?
(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one has a molecular weight of 498.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one is sourced from PubChem (CID 143904314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).