1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate

C16H16O8 — CID 139074495

IUPAC1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate
SMILESCOc1c(OC)c(O)c2c(=O)c3cc(O)ccc3oc2c1OC.O
InChIInChI=1S/C16H14O7.H2O/c1-20-14-12(19)10-11(18)8-6-7(17)4-5-9(8)23-13(10)15(21-2)16(14)22-3;/h4-6,17,19H,1-3H3;1H2
InChIKeyGBRBGWLJUJCPIA-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.56
Rot. Bonds3

About 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate

1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate (PubChem CID 139074495) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate.

Molecular Properties

Compound Name1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate
PubChem CID139074495
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate
SMILESCOc1c(OC)c(O)c2c(=O)c3cc(O)ccc3oc2c1OC.O
InChIInChI=1S/C16H14O7.H2O/c1-20-14-12(19)10-11(18)8-6-7(17)4-5-9(8)23-13(10)15(21-2)16(14)22-3;/h4-6,17,19H,1-3H3;1H2
InChIKeyGBRBGWLJUJCPIA-UHFFFAOYSA-N
XLogP1.56
TPSA129.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-1,2-dimethoxyxanthen-9-one
CID 86062550
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
1,7-dihydroxy-4-methoxyxanthen-9-one
CID 5465785
7-hydroxy-1,2,3-trimethoxyxanthen-9-one
CID 5320290
7-hydroxy-1-methoxyxanthen-9-one
CID 10490332
3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265
1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
CID 91498442
2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxy-6,7,8-trimethoxy-3-methylchromen-4-one
CID 5379651
1,4-dihydroxy-7-methoxyxanthen-9-one
CID 15819467
2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one
CID 69439479
1-hydroxy-3-methoxy-2,4-dimethylxanthen-9-one
CID 86028059

Frequently Asked Questions

What is the IUPAC name of 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate?
The IUPAC name of 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate (CID 139074495) is 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate.
What is the SMILES notation for 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate?
The canonical SMILES for 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate is COc1c(OC)c(O)c2c(=O)c3cc(O)ccc3oc2c1OC.O.
What is the InChIKey of 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate?
The InChIKey is GBRBGWLJUJCPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7.H2O/c1-20-14-12(19)10-11(18)8-6-7(17)4-5-9(8)23-13(10)15(21-2)16(14)22-3;/h4-6,17,19H,1-3H3;1H2.
What are the key properties of 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate?
1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate has a molecular weight of 336.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate is sourced from PubChem (CID 139074495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).