1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one

C23H14O7 — CID 54576745

IUPAC1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one
SMILESO=c1c2c(O)cc(O)cc2oc2cc(O)c(-c3c(O)ccc4ccccc34)c(O)c12
InChIInChI=1S/C23H14O7/c24-11-7-14(26)19-16(8-11)30-17-9-15(27)20(23(29)21(17)22(19)28)18-12-4-2-1-3-10(12)5-6-13(18)25/h1-9,24-27,29H
InChIKeyGZOATUSXNQZYRY-UHFFFAOYSA-N
MW402.36 g/mol
LogP4.29
Rot. Bonds1

About 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one

1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one (PubChem CID 54576745) has the molecular formula C23H14O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one.

Molecular Properties

Compound Name1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one
PubChem CID54576745
Molecular FormulaC23H14O7
Molecular Weight402.36 g/mol
Exact Mass402.07
IUPAC Name1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one
SMILESO=c1c2c(O)cc(O)cc2oc2cc(O)c(-c3c(O)ccc4ccccc34)c(O)c12
InChIInChI=1S/C23H14O7/c24-11-7-14(26)19-16(8-11)30-17-9-15(27)20(23(29)21(17)22(19)28)18-12-4-2-1-3-10(12)5-6-13(18)25/h1-9,24-27,29H
InChIKeyGZOATUSXNQZYRY-UHFFFAOYSA-N
XLogP4.29
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxyxanthen-9-one
CID 5488193
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
1,3,8-trihydroxy-5-sulfanylxanthen-9-one
CID 141458514
2,3,6,8-tetrahydroxy-1-propylxanthen-9-one
CID 162673703
phenanthrene-2,4-diol
CID 640647
3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10985666
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);phosphorous acid
CID 173338729
1,3-dihydroxynaphtho[3,2-b][1]benzofuran-6,11-dione
CID 10265646
anisole;3,5,7-trihydroxy-2-methylchromen-4-one
CID 162742274
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;methoxymethane
CID 20848816
4-naphtho[3,2-b][1]benzofuran-11-ylbenzene-1,3-diol
CID 18687862
7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one
CID 171431153

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one?
The IUPAC name of 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one (CID 54576745) is 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one.
What is the SMILES notation for 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one?
The canonical SMILES for 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one is O=c1c2c(O)cc(O)cc2oc2cc(O)c(-c3c(O)ccc4ccccc34)c(O)c12.
What is the InChIKey of 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one?
The InChIKey is GZOATUSXNQZYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O7/c24-11-7-14(26)19-16(8-11)30-17-9-15(27)20(23(29)21(17)22(19)28)18-12-4-2-1-3-10(12)5-6-13(18)25/h1-9,24-27,29H.
What are the key properties of 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one?
1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one has a molecular weight of 402.36 g/mol, XLogP of 4.29, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one is sourced from PubChem (CID 54576745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).