2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one

C18H16O5 — CID 143778281

IUPAC2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CC(O)c1c(O)ccc2oc3cccc(O)c3c(=O)c12
InChIInChI=1S/C18H16O5/c1-9(2)8-12(21)15-11(20)6-7-14-17(15)18(22)16-10(19)4-3-5-13(16)23-14/h3-8,12,19-21H,1-2H3
InChIKeyDHANKSZMFPDEGY-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.36
Rot. Bonds2

About 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one

2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one (PubChem CID 143778281) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one
PubChem CID143778281
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CC(O)c1c(O)ccc2oc3cccc(O)c3c(=O)c12
InChIInChI=1S/C18H16O5/c1-9(2)8-12(21)15-11(20)6-7-14-17(15)18(22)16-10(19)4-3-5-13(16)23-14/h3-8,12,19-21H,1-2H3
InChIKeyDHANKSZMFPDEGY-UHFFFAOYSA-N
XLogP3.36
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
CID 86054399
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaene-3,6-diol
CID 123457192
1-hydroxy-6-methylxanthen-9-one
CID 13031893
1,8-dihydroxy-4-nitroxanthen-9-one
CID 5326637
3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 5393154
3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
CID 11537710
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 14269668
1-hydroxy-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 139586019
3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one
CID 26204902
3-diazonio-5-hydroxy-4-oxochromen-2-olate
CID 19692139
1,2,6-trihydroxy-8-methoxyxanthen-9-one
CID 123716536

Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one (CID 143778281) is 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one is CC(C)=CC(O)c1c(O)ccc2oc3cccc(O)c3c(=O)c12.
What is the InChIKey of 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is DHANKSZMFPDEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-9(2)8-12(21)15-11(20)6-7-14-17(15)18(22)16-10(19)4-3-5-13(16)23-14/h3-8,12,19-21H,1-2H3.
What are the key properties of 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one?
2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 312.32 g/mol, XLogP of 3.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 143778281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).