8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one

C30H32O13 — CID 171353380

IUPAC8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one
SMILESCc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2c(c1)cc(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1O)c1c(=O)c3c(O)cccc3oc12
InChIInChI=1S/C30H32O13/c1-10-7-13-9-17(43-30-27(38)25(36)22(33)12(3)40-30)20-23(34)19-14(31)5-4-6-15(19)41-28(20)18(13)16(8-10)42-29-26(37)24(35)21(32)11(2)39-29/h4-9,11-12,21-22,24-27,29-33,35-38H,1-3H3/t11-,12-,21-,22-,24+,25+,26+,27?,29-,30-/m0/s1
InChIKeyPBOSPFHMUUZDQX-XFKOENOPSA-N
MW600.57 g/mol
LogP0.53
Rot. Bonds4

About 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one

8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one (PubChem CID 171353380) has the molecular formula C30H32O13 and a molecular weight of 600.57 g/mol. Its IUPAC name is 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one.

Molecular Properties

Compound Name8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one
PubChem CID171353380
Molecular FormulaC30H32O13
Molecular Weight600.57 g/mol
Exact Mass600.18
IUPAC Name8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one
SMILESCc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2c(c1)cc(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1O)c1c(=O)c3c(O)cccc3oc12
InChIInChI=1S/C30H32O13/c1-10-7-13-9-17(43-30-27(38)25(36)22(33)12(3)40-30)20-23(34)19-14(31)5-4-6-15(19)41-28(20)18(13)16(8-10)42-29-26(37)24(35)21(32)11(2)39-29/h4-9,11-12,21-22,24-27,29-33,35-38H,1-3H3/t11-,12-,21-,22-,24+,25+,26+,27?,29-,30-/m0/s1
InChIKeyPBOSPFHMUUZDQX-XFKOENOPSA-N
XLogP0.53
TPSA208.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 50.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one with MolForge

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Related Compounds

5-hydroxy-2-phenyl-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 68734254
5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162946578
7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162881615
5,7-dihydroxy-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162888371
3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 171666830
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 102052885
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162848389
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 163087420
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 89405710
6,7,14-trihydroxy-13-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 102005621
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11972389
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 98614604

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one?
The IUPAC name of 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one (CID 171353380) is 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one.
What is the SMILES notation for 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one?
The canonical SMILES for 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one is Cc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2c(c1)cc(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1O)c1c(=O)c3c(O)cccc3oc12.
What is the InChIKey of 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one?
The InChIKey is PBOSPFHMUUZDQX-XFKOENOPSA-N. The full InChI is InChI=1S/C30H32O13/c1-10-7-13-9-17(43-30-27(38)25(36)22(33)12(3)40-30)20-23(34)19-14(31)5-4-6-15(19)41-28(20)18(13)16(8-10)42-29-26(37)24(35)21(32)11(2)39-29/h4-9,11-12,21-22,24-27,29-33,35-38H,1-3H3/t11-,12-,21-,22-,24+,25+,26+,27?,29-,30-/m0/s1.
What are the key properties of 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one?
8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one has a molecular weight of 600.57 g/mol, XLogP of 0.53, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-methyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzo[c]xanthen-7-one is sourced from PubChem (CID 171353380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).