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

C21H18O5 — CID 162975059

IUPAC16,17-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)C1C(=O)c3cc4ccoc4cc3OC1CC2
InChIInChI=1S/C21H18O5/c1-23-18-8-11-3-4-15-20(13(11)9-19(18)24-2)21(22)14-7-12-5-6-25-16(12)10-17(14)26-15/h5-10,15,20H,3-4H2,1-2H3
InChIKeyDDBGUFDZUZVINK-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.12
Rot. Bonds2

About 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

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 162975059) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 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 Name16,17-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 CID162975059
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name16,17-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)C1C(=O)c3cc4ccoc4cc3OC1CC2
InChIInChI=1S/C21H18O5/c1-23-18-8-11-3-4-15-20(13(11)9-19(18)24-2)21(22)14-7-12-5-6-25-16(12)10-17(14)26-15/h5-10,15,20H,3-4H2,1-2H3
InChIKeyDDBGUFDZUZVINK-UHFFFAOYSA-N
XLogP4.12
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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

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
(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
(6aS,12aS)-9-hydroxy-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
CID 25202818
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione
CID 101499245
[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]hydrazine
CID 124633928
2-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84639455
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene
CID 11795335
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
CID 15061641
(6aR,11aR)-3,8,9-trimethoxy-6,6-dimethyl-6a,11a-dihydroindeno[1,2-c]chromen-11-one
CID 42611874
2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145692

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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)C1C(=O)c3cc4ccoc4cc3OC1CC2.
What is the InChIKey of 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 DDBGUFDZUZVINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-23-18-8-11-3-4-15-20(13(11)9-19(18)24-2)21(22)14-7-12-5-6-25-16(12)10-17(14)26-15/h5-10,15,20H,3-4H2,1-2H3.
What are the key properties of 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?
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 350.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162975059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).