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

C23H24O9 — CID 73105721

IUPAC5,6,14-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
SMILESCOc1cc2c(cc1OC)C1(O)C(=O)c3ccc4c(c3OC1CO2)C(O)C(O)C(C)(C)O4
InChIInChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3
InChIKeyXMGJLGOKKNELQY-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.49
Rot. Bonds2

About 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

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 (PubChem CID 73105721) has the molecular formula C23H24O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6,14-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
PubChem CID73105721
Molecular FormulaC23H24O9
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name5,6,14-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
SMILESCOc1cc2c(cc1OC)C1(O)C(=O)c3ccc4c(c3OC1CO2)C(O)C(O)C(C)(C)O4
InChIInChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3
InChIKeyXMGJLGOKKNELQY-UHFFFAOYSA-N
XLogP1.49
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(1R,6R,13S)-13,16-dihydroxy-6-(3-hydroxyprop-1-en-2-yl)-17-methoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 95790362
(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
(1R,6S,13R)-10,13-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 51537288
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol
CID 13422120
(6aS,12aS)-4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one
CID 162977638
13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
CID 89187185
8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 14218066
(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 11731733
(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14561850
(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-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 162933952
(6R,6aS,12aR)-6,9,11,12a-tetrahydroxy-2,3-dimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one
CID 100927739
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)C1(O)C(=O)c3ccc4c(c3OC1CO2)C(O)C(O)C(C)(C)O4.
What is the InChIKey of 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?
The InChIKey is XMGJLGOKKNELQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 444.44 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73105721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).