12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

C18H8O9 — CID 144517583

IUPAC12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESCOC1(O)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O
InChIInChI=1S/C18H8O9/c1-24-18(23)10-2-6-8(16(21)26-14(6)19)4-12(10)25-13-5-9-7(3-11(13)18)15(20)27-17(9)22/h2-5,23H,1H3
InChIKeyAGRRBNDEQKEEDC-UHFFFAOYSA-N
MW368.25 g/mol
LogP1.25
Rot. Bonds1

About 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (PubChem CID 144517583) has the molecular formula C18H8O9 and a molecular weight of 368.25 g/mol. Its IUPAC name is 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.

Molecular Properties

Compound Name12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
PubChem CID144517583
Molecular FormulaC18H8O9
Molecular Weight368.25 g/mol
Exact Mass368.02
IUPAC Name12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESCOC1(O)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O
InChIInChI=1S/C18H8O9/c1-24-18(23)10-2-6-8(16(21)26-14(6)19)4-12(10)25-13-5-9-7(3-11(13)18)15(20)27-17(9)22/h2-5,23H,1H3
InChIKeyAGRRBNDEQKEEDC-UHFFFAOYSA-N
XLogP1.25
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The IUPAC name of 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (CID 144517583) is 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.
What is the SMILES notation for 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The canonical SMILES for 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is COC1(O)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.
What is the InChIKey of 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The InChIKey is AGRRBNDEQKEEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O9/c1-24-18(23)10-2-6-8(16(21)26-14(6)19)4-12(10)25-13-5-9-7(3-11(13)18)15(20)27-17(9)22/h2-5,23H,1H3.
What are the key properties of 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone has a molecular weight of 368.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is sourced from PubChem (CID 144517583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).