(7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one

C40H38O17 — CID 6711333

IUPAC(7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one
SMILESCOc1ccc([C@H]2c3cc4c(cc3OC(O)(CO)[C@H]2C(=O)O)OCO4)c(OC)c1.COc1ccc([C@H]2c3cc4c(cc3OC3(O)COC(=O)[C@@H]23)OCO4)c(OC)c1
InChIInChI=1S/C20H20O9.C20H18O8/c1-25-10-3-4-11(13(5-10)26-2)17-12-6-15-16(28-9-27-15)7-14(12)29-20(24,8-21)18(17)19(22)23;1-23-10-3-4-11(13(5-10)24-2)17-12-6-15-16(27-9-26-15)7-14(12)28-20(22)8-25-19(21)18(17)20/h3-7,17-18,21,24H,8-9H2,1-2H3,(H,22,23);3-7,17-18,22H,8-9H2,1-2H3/t2*17-,18+,20?/m00/s1
InChIKeyMSLONMNIYNPHKB-DRXWHKFFSA-N
MW790.73 g/mol
LogP3.16
Rot. Bonds8

About (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one

(7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one (PubChem CID 6711333) has the molecular formula C40H38O17 and a molecular weight of 790.73 g/mol. Its IUPAC name is (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one.

Molecular Properties

Compound Name(7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one
PubChem CID6711333
Molecular FormulaC40H38O17
Molecular Weight790.73 g/mol
Exact Mass790.21
IUPAC Name(7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one
SMILESCOc1ccc([C@H]2c3cc4c(cc3OC(O)(CO)[C@H]2C(=O)O)OCO4)c(OC)c1.COc1ccc([C@H]2c3cc4c(cc3OC3(O)COC(=O)[C@@H]23)OCO4)c(OC)c1
InChIInChI=1S/C20H20O9.C20H18O8/c1-25-10-3-4-11(13(5-10)26-2)17-12-6-15-16(28-9-27-15)7-14(12)29-20(24,8-21)18(17)19(22)23;1-23-10-3-4-11(13(5-10)24-2)17-12-6-15-16(27-9-26-15)7-14(12)28-20(22)8-25-19(21)18(17)20/h3-7,17-18,21,24H,8-9H2,1-2H3,(H,22,23);3-7,17-18,22H,8-9H2,1-2H3/t2*17-,18+,20?/m00/s1
InChIKeyMSLONMNIYNPHKB-DRXWHKFFSA-N
XLogP3.16
TPSA216.59 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.73
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one with MolForge

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Related Compounds

ethyl (6S,7R,8R)-8-(2,4-dimethoxyphenyl)-6-methyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylate
CID 124826515
1-[(6S,7S,8R)-8-(2,4-dimethoxyphenyl)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 92855585
1-[(6S,7R,8S)-8-(2,4-dimethoxyphenyl)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine
CID 92855582
(6R,7R,8S)-8-(2,5-dimethoxyphenyl)-6-methoxy-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 40595758
(3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol
CID 11894211
(5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol
CID 11924116
(6S,7S,8S)-6,7-dimethyl-8-(2,3,4-trimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 153315870
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
8-(4-methoxyphenyl)-6,6,7-trimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene
CID 18337459
(6R,7R,8S)-8-(2-hydroxy-3-methoxyphenyl)-6,7-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 7601831
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18683607
3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121345162

Frequently Asked Questions

What is the IUPAC name of (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one?
The IUPAC name of (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one (CID 6711333) is (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one.
What is the SMILES notation for (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one?
The canonical SMILES for (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one is COc1ccc([C@H]2c3cc4c(cc3OC(O)(CO)[C@H]2C(=O)O)OCO4)c(OC)c1.COc1ccc([C@H]2c3cc4c(cc3OC3(O)COC(=O)[C@@H]23)OCO4)c(OC)c1.
What is the InChIKey of (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one?
The InChIKey is MSLONMNIYNPHKB-DRXWHKFFSA-N. The full InChI is InChI=1S/C20H20O9.C20H18O8/c1-25-10-3-4-11(13(5-10)26-2)17-12-6-15-16(28-9-27-15)7-14(12)29-20(24,8-21)18(17)19(22)23;1-23-10-3-4-11(13(5-10)24-2)17-12-6-15-16(27-9-26-15)7-14(12)28-20(22)8-25-19(21)18(17)20/h3-7,17-18,21,24H,8-9H2,1-2H3,(H,22,23);3-7,17-18,22H,8-9H2,1-2H3/t2*17-,18+,20?/m00/s1.
What are the key properties of (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one?
(7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one has a molecular weight of 790.73 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-(hydroxymethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carboxylic acid;(7S,8S)-8-(2,4-dimethoxyphenyl)-3-hydroxy-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-6-one is sourced from PubChem (CID 6711333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).