3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

C21H18O8 — CID 163003889

IUPAC3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
SMILESCOc1cc(O)cc2c1C(=O)c1c(cc3c(c1O)C1OC(C)(CCC1O)O3)C2=O
InChIInChI=1S/C21H18O8/c1-21-4-3-11(23)20(29-21)16-13(28-21)7-10-15(19(16)26)18(25)14-9(17(10)24)5-8(22)6-12(14)27-2/h5-7,11,20,22-23,26H,3-4H2,1-2H3
InChIKeyRJWLVUKDQNSXEH-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.20
Rot. Bonds1

About 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione (PubChem CID 163003889) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione.

Molecular Properties

Compound Name3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
PubChem CID163003889
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
SMILESCOc1cc(O)cc2c1C(=O)c1c(cc3c(c1O)C1OC(C)(CCC1O)O3)C2=O
InChIInChI=1S/C21H18O8/c1-21-4-3-11(23)20(29-21)16-13(28-21)7-10-15(19(16)26)18(25)14-9(17(10)24)5-8(22)6-12(14)27-2/h5-7,11,20,22-23,26H,3-4H2,1-2H3
InChIKeyRJWLVUKDQNSXEH-UHFFFAOYSA-N
XLogP2.20
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione with MolForge

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Related Compounds

(17S)-3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 165359352
(1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 102489275
(1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 163064388
(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione
CID 162914115
3,7,8,9-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
CID 163087354
2,4,5,7,9-pentahydroxy-2-methyl-3,4-dihydronaphtho[2,3-g]chromene-6,11-dione
CID 10642118
(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 162964621
(1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
CID 25058088
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1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
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2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione
CID 163092011

Frequently Asked Questions

What is the IUPAC name of 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?
The IUPAC name of 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione (CID 163003889) is 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione.
What is the SMILES notation for 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?
The canonical SMILES for 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione is COc1cc(O)cc2c1C(=O)c1c(cc3c(c1O)C1OC(C)(CCC1O)O3)C2=O.
What is the InChIKey of 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?
The InChIKey is RJWLVUKDQNSXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8/c1-21-4-3-11(23)20(29-21)16-13(28-21)7-10-15(19(16)26)18(25)14-9(17(10)24)5-8(22)6-12(14)27-2/h5-7,11,20,22-23,26H,3-4H2,1-2H3.
What are the key properties of 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione?
3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione has a molecular weight of 398.37 g/mol, XLogP of 2.20, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione is sourced from PubChem (CID 163003889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).