3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol

C17H16O7 — CID 163164424

IUPAC3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol
SMILESCOc1cc2c(cc1O)OCC(c1cc3c(cc1O)OCO3)C2O
InChIInChI=1S/C17H16O7/c1-21-14-3-9-13(5-12(14)19)22-6-10(17(9)20)8-2-15-16(4-11(8)18)24-7-23-15/h2-5,10,17-20H,6-7H2,1H3
InChIKeySEFIKYKGOWKGJE-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.04
Rot. Bonds2

About 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol

3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol (PubChem CID 163164424) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol.

Molecular Properties

Compound Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol
PubChem CID163164424
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol
SMILESCOc1cc2c(cc1O)OCC(c1cc3c(cc1O)OCO3)C2O
InChIInChI=1S/C17H16O7/c1-21-14-3-9-13(5-12(14)19)22-6-10(17(9)20)8-2-15-16(4-11(8)18)24-7-23-15/h2-5,10,17-20H,6-7H2,1H3
InChIKeySEFIKYKGOWKGJE-UHFFFAOYSA-N
XLogP2.04
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate
CID 162962383
3-amino-5-methoxy-2,3-dihydro-1-benzofuran-6-ol
CID 55292013
(1R,12R)-15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
CID 44584106
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 3082467
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 44575219
(11R)-14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 102115627
14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 10426459
7-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 162854280
15,16,17-trimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
CID 85266829
(3R,4S)-3-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 100961451
(3R,4R)-3-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 100961450
5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol
CID 130286345

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol?
The IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol (CID 163164424) is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol.
What is the SMILES notation for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol?
The canonical SMILES for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol is COc1cc2c(cc1O)OCC(c1cc3c(cc1O)OCO3)C2O.
What is the InChIKey of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol?
The InChIKey is SEFIKYKGOWKGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O7/c1-21-14-3-9-13(5-12(14)19)22-6-10(17(9)20)8-2-15-16(4-11(8)18)24-7-23-15/h2-5,10,17-20H,6-7H2,1H3.
What are the key properties of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol?
3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol has a molecular weight of 332.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-3,4-dihydro-2H-chromene-4,7-diol is sourced from PubChem (CID 163164424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).