3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one

C37H32O13 — CID 162864610

IUPAC3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one
SMILESCOC(c1cc(O)c(O)c2oc3cc(O)cc(O)c3c(=O)c12)C1C(c2cc(O)c(O)c3oc4cc(O)cc(O)c4c(=O)c23)C=C(C)CC1(C)C
InChIInChI=1S/C37H32O13/c1-13-5-17(16-10-21(42)30(44)35-25(16)32(46)27-19(40)6-14(38)8-23(27)49-35)29(37(2,3)12-13)34(48-4)18-11-22(43)31(45)36-26(18)33(47)28-20(41)7-15(39)9-24(28)50-36/h5-11,17,29,34,38-45H,12H2,1-4H3
InChIKeyNBAWIKFNFWOFRT-UHFFFAOYSA-N
MW684.65 g/mol
LogP6.31
Rot. Bonds4

About 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one

3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one (PubChem CID 162864610) has the molecular formula C37H32O13 and a molecular weight of 684.65 g/mol. Its IUPAC name is 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one.

Molecular Properties

Compound Name3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one
PubChem CID162864610
Molecular FormulaC37H32O13
Molecular Weight684.65 g/mol
Exact Mass684.18
IUPAC Name3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one
SMILESCOC(c1cc(O)c(O)c2oc3cc(O)cc(O)c3c(=O)c12)C1C(c2cc(O)c(O)c3oc4cc(O)cc(O)c4c(=O)c23)C=C(C)CC1(C)C
InChIInChI=1S/C37H32O13/c1-13-5-17(16-10-21(42)30(44)35-25(16)32(46)27-19(40)6-14(38)8-23(27)49-35)29(37(2,3)12-13)34(48-4)18-11-22(43)31(45)36-26(18)33(47)28-20(41)7-15(39)9-24(28)50-36/h5-11,17,29,34,38-45H,12H2,1-4H3
InChIKeyNBAWIKFNFWOFRT-UHFFFAOYSA-N
XLogP6.31
TPSA231.49 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500684.65
LogP ≤ 56.31
H-Bond Donors ≤ 58
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,4,6,8-tetrahydroxy-1-(4-methyl-5-oxo-2H-furan-2-yl)xanthen-9-one
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1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
CID 11186597
1,3,8-trihydroxy-5-sulfanylxanthen-9-one
CID 141458514
2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992078
anisole;3,5,7-trihydroxy-2-methylchromen-4-one
CID 162742274
2,3,6,8-tetrahydroxy-1-propylxanthen-9-one
CID 162673703
5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
CID 25232301
5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 171457615
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
6,8-dihydroxy-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
CID 175943536
(2R,3S)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162921886

Frequently Asked Questions

What is the IUPAC name of 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one?
The IUPAC name of 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one (CID 162864610) is 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one.
What is the SMILES notation for 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one?
The canonical SMILES for 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one is COC(c1cc(O)c(O)c2oc3cc(O)cc(O)c3c(=O)c12)C1C(c2cc(O)c(O)c3oc4cc(O)cc(O)c4c(=O)c23)C=C(C)CC1(C)C.
What is the InChIKey of 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one?
The InChIKey is NBAWIKFNFWOFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O13/c1-13-5-17(16-10-21(42)30(44)35-25(16)32(46)27-19(40)6-14(38)8-23(27)49-35)29(37(2,3)12-13)34(48-4)18-11-22(43)31(45)36-26(18)33(47)28-20(41)7-15(39)9-24(28)50-36/h5-11,17,29,34,38-45H,12H2,1-4H3.
What are the key properties of 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one?
3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one has a molecular weight of 684.65 g/mol, XLogP of 6.31, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,8-tetrahydroxy-1-[6-[methoxy-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]xanthen-9-one is sourced from PubChem (CID 162864610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).