6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one

C36H28O13 — CID 100926863

IUPAC6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one
SMILESCC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc(O[C@H]5c6c(cc(O)c7c(=O)c8ccc(O)c(O)c8oc67)O[C@H]5C(C)(C)O)c(O)c4oc23)O1
InChIInChI=1S/C36H28O13/c1-35(2)10-9-13-20(49-35)11-17(38)22-25(40)15-6-8-19(28(43)31(15)47-29(13)22)45-33-24-21(46-34(33)36(3,4)44)12-18(39)23-26(41)14-5-7-16(37)27(42)30(14)48-32(23)24/h5-12,33-34,37-39,42-44H,1-4H3/t33-,34+/m0/s1
InChIKeyTVTKQGIMDPXDNX-SZAHLOSFSA-N
MW668.61 g/mol
LogP5.57
Rot. Bonds3

About 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one

6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one (PubChem CID 100926863) has the molecular formula C36H28O13 and a molecular weight of 668.61 g/mol. Its IUPAC name is 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one.

Molecular Properties

Compound Name6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one
PubChem CID100926863
Molecular FormulaC36H28O13
Molecular Weight668.61 g/mol
Exact Mass668.15
IUPAC Name6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one
SMILESCC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc(O[C@H]5c6c(cc(O)c7c(=O)c8ccc(O)c(O)c8oc67)O[C@H]5C(C)(C)O)c(O)c4oc23)O1
InChIInChI=1S/C36H28O13/c1-35(2)10-9-13-20(49-35)11-17(38)22-25(40)15-6-8-19(28(43)31(15)47-29(13)22)45-33-24-21(46-34(33)36(3,4)44)12-18(39)23-26(41)14-5-7-16(37)27(42)30(14)48-32(23)24/h5-12,33-34,37-39,42-44H,1-4H3/t33-,34+/m0/s1
InChIKeyTVTKQGIMDPXDNX-SZAHLOSFSA-N
XLogP5.57
TPSA209.49 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500668.61
LogP ≤ 55.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one with MolForge

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Related Compounds

5-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-1-yl]-6,10-dihydroxy-11-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
CID 131753144
6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one
CID 162933276
3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 102440104
6-hydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
CID 5479541
6,10,11-trihydroxy-1,1-dimethyl-2H-pyrano[2,3-c]xanthene-3,7-dione
CID 78319183
11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one
CID 162986751
11-[[(3R)-6,11-dihydroxy-3,12-dimethyl-7-oxopyrano[2,3-c]acridin-3-yl]methoxy]-6,10-dihydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
CID 163012107
5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one
CID 11269474
(3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one
CID 11186777
(7R,8S)-5-hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163019968
5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 45113120
10-hydroxy-7-(2-hydroxypropan-2-yl)-17,17-dimethyl-2,6,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,20-heptaen-12-one
CID 162936254

Frequently Asked Questions

What is the IUPAC name of 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one?
The IUPAC name of 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one (CID 100926863) is 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one.
What is the SMILES notation for 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one?
The canonical SMILES for 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one is CC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc(O[C@H]5c6c(cc(O)c7c(=O)c8ccc(O)c(O)c8oc67)O[C@H]5C(C)(C)O)c(O)c4oc23)O1.
What is the InChIKey of 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one?
The InChIKey is TVTKQGIMDPXDNX-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H28O13/c1-35(2)10-9-13-20(49-35)11-17(38)22-25(40)15-6-8-19(28(43)31(15)47-29(13)22)45-33-24-21(46-34(33)36(3,4)44)12-18(39)23-26(41)14-5-7-16(37)27(42)30(14)48-32(23)24/h5-12,33-34,37-39,42-44H,1-4H3/t33-,34+/m0/s1.
What are the key properties of 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one?
6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one has a molecular weight of 668.61 g/mol, XLogP of 5.57, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydroxy-3,3-dimethyl-10-[[(1S,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one is sourced from PubChem (CID 100926863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).