13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one

C21H18O6 — CID 75048861

IUPAC13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
SMILESCOc1cc2c(cc1OC)C1(O)C(=O)c3cc4ccoc4cc3OC1CC2
InChIInChI=1S/C21H18O6/c1-24-17-8-11-3-4-19-21(23,14(11)9-18(17)25-2)20(22)13-7-12-5-6-26-15(12)10-16(13)27-19/h5-10,19,23H,3-4H2,1-2H3
InChIKeyOQUXSJDSDHAMOY-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.23
Rot. Bonds2

About 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one

13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one (PubChem CID 75048861) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one.

Molecular Properties

Compound Name13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
PubChem CID75048861
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
SMILESCOc1cc2c(cc1OC)C1(O)C(=O)c3cc4ccoc4cc3OC1CC2
InChIInChI=1S/C21H18O6/c1-24-17-8-11-3-4-19-21(23,14(11)9-18(17)25-2)20(22)13-7-12-5-6-26-15(12)10-16(13)27-19/h5-10,19,23H,3-4H2,1-2H3
InChIKeyOQUXSJDSDHAMOY-UHFFFAOYSA-N
XLogP3.23
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one with MolForge

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Related Compounds

(1R,13R)-13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
CID 165367540
16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
CID 162975059
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CID 11808847
5,6,14-trihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
CID 73105721
3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one
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CID 56964356
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6,7-dimethoxy-1-(2-methoxyphenyl)-3,4-dihydroisochromen-1-ol
CID 86098098
(2R)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 101368184
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CID 19853126
8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one?
The IUPAC name of 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one (CID 75048861) is 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one.
What is the SMILES notation for 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one?
The canonical SMILES for 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one is COc1cc2c(cc1OC)C1(O)C(=O)c3cc4ccoc4cc3OC1CC2.
What is the InChIKey of 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one?
The InChIKey is OQUXSJDSDHAMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-24-17-8-11-3-4-19-21(23,14(11)9-18(17)25-2)20(22)13-7-12-5-6-26-15(12)10-16(13)27-19/h5-10,19,23H,3-4H2,1-2H3.
What are the key properties of 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one?
13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one has a molecular weight of 366.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one is sourced from PubChem (CID 75048861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).