6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one

C38H36O10 — CID 159169687

IUPAC6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)c1cc2c(cc1-c1cc(OC)c(OC)c(OC)c1)OCO2.COc1c(C)c(C)cc2c1CCC(=O)c1cc3c(cc1-2)OCO3
InChIInChI=1S/C19H18O6.C19H18O4/c1-5-14(20)13-9-16-15(24-10-25-16)8-12(13)11-6-17(21-2)19(23-4)18(7-11)22-3;1-10-6-13-12(19(21-3)11(10)2)4-5-16(20)15-8-18-17(7-14(13)15)22-9-23-18/h5-9H,1,10H2,2-4H3;6-8H,4-5,9H2,1-3H3
InChIKeyKLNGLMWDMBMDGQ-UHFFFAOYSA-N
MW652.70 g/mol
LogP7.31
Rot. Bonds7

About 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one

6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one (PubChem CID 159169687) has the molecular formula C38H36O10 and a molecular weight of 652.70 g/mol. Its IUPAC name is 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one
PubChem CID159169687
Molecular FormulaC38H36O10
Molecular Weight652.70 g/mol
Exact Mass652.23
IUPAC Name6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)c1cc2c(cc1-c1cc(OC)c(OC)c(OC)c1)OCO2.COc1c(C)c(C)cc2c1CCC(=O)c1cc3c(cc1-2)OCO3
InChIInChI=1S/C19H18O6.C19H18O4/c1-5-14(20)13-9-16-15(24-10-25-16)8-12(13)11-6-17(21-2)19(23-4)18(7-11)22-3;1-10-6-13-12(19(21-3)11(10)2)4-5-16(20)15-8-18-17(7-14(13)15)22-9-23-18/h5-9H,1,10H2,2-4H3;6-8H,4-5,9H2,1-3H3
InChIKeyKLNGLMWDMBMDGQ-UHFFFAOYSA-N
XLogP7.31
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one?
The IUPAC name of 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one (CID 159169687) is 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one?
The canonical SMILES for 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one is C=CC(=O)c1cc2c(cc1-c1cc(OC)c(OC)c(OC)c1)OCO2.COc1c(C)c(C)cc2c1CCC(=O)c1cc3c(cc1-2)OCO3.
What is the InChIKey of 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one?
The InChIKey is KLNGLMWDMBMDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6.C19H18O4/c1-5-14(20)13-9-16-15(24-10-25-16)8-12(13)11-6-17(21-2)19(23-4)18(7-11)22-3;1-10-6-13-12(19(21-3)11(10)2)4-5-16(20)15-8-18-17(7-14(13)15)22-9-23-18/h5-9H,1,10H2,2-4H3;6-8H,4-5,9H2,1-3H3.
What are the key properties of 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one?
6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one has a molecular weight of 652.70 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4,5-dimethyl-14,16-dioxatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),3,5,11,13(17)-hexaen-10-one;1-[6-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 159169687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).