[8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol

C31H30O7 — CID 70393683

IUPAC[8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol
SMILESCOc1ccc(C2COc3c(ccc(C(O)(O)c4ccccc4)c3C(O)(O)c3ccccc3)C2)cc1OC
InChIInChI=1S/C31H30O7/c1-36-26-16-14-20(18-27(26)37-2)22-17-21-13-15-25(30(32,33)23-9-5-3-6-10-23)28(29(21)38-19-22)31(34,35)24-11-7-4-8-12-24/h3-16,18,22,32-35H,17,19H2,1-2H3
InChIKeyHTABIKXKORMFGJ-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.79
Rot. Bonds7

About [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol

[8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol (PubChem CID 70393683) has the molecular formula C31H30O7 and a molecular weight of 514.57 g/mol. Its IUPAC name is [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol.

Molecular Properties

Compound Name[8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol
PubChem CID70393683
Molecular FormulaC31H30O7
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name[8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol
SMILESCOc1ccc(C2COc3c(ccc(C(O)(O)c4ccccc4)c3C(O)(O)c3ccccc3)C2)cc1OC
InChIInChI=1S/C31H30O7/c1-36-26-16-14-20(18-27(26)37-2)22-17-21-13-15-25(30(32,33)23-9-5-3-6-10-23)28(29(21)38-19-22)31(34,35)24-11-7-4-8-12-24/h3-16,18,22,32-35H,17,19H2,1-2H3
InChIKeyHTABIKXKORMFGJ-UHFFFAOYSA-N
XLogP3.79
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene
CID 100986544
3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 42604621
4-[(3R)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl]phenol
CID 124578570
7-methoxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-8-ol
CID 42604484
7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-6-ol
CID 15628202
(3S)-8-methoxy-3-(2,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 70252444
(1R,3R,3aS,4R,6S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3,6-diol
CID 11973047
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
1-(3,4-dimethoxyphenyl)-1-phenylethanol
CID 55116125
3-(3,4-dimethoxyphenyl)azetidine
CID 75355862
1-benzoyl-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 14537163
3-(7-hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-methoxybenzene-1,2-diol
CID 5326313

Frequently Asked Questions

What is the IUPAC name of [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol?
The IUPAC name of [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol (CID 70393683) is [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol.
What is the SMILES notation for [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol?
The canonical SMILES for [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol is COc1ccc(C2COc3c(ccc(C(O)(O)c4ccccc4)c3C(O)(O)c3ccccc3)C2)cc1OC.
What is the InChIKey of [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol?
The InChIKey is HTABIKXKORMFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O7/c1-36-26-16-14-20(18-27(26)37-2)22-17-21-13-15-25(30(32,33)23-9-5-3-6-10-23)28(29(21)38-19-22)31(34,35)24-11-7-4-8-12-24/h3-16,18,22,32-35H,17,19H2,1-2H3.
What are the key properties of [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol?
[8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol has a molecular weight of 514.57 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[dihydroxy(phenyl)methyl]-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]-phenylmethanediol is sourced from PubChem (CID 70393683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).