16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one

C24H20O6 — CID 163043790

IUPAC16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
SMILESC=C1Oc2cc(OC)c(OC)cc2-c2c1oc1c3c(ccc1c2=O)OC(C(=C)C)C3
InChIInChI=1S/C24H20O6/c1-11(2)17-9-15-16(29-17)7-6-13-22(25)21-14-8-19(26-4)20(27-5)10-18(14)28-12(3)23(21)30-24(13)15/h6-8,10,17H,1,3,9H2,2,4-5H3
InChIKeyMOQZYKKXGOFEBJ-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.72
Rot. Bonds3

About 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one

16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one (PubChem CID 163043790) has the molecular formula C24H20O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one.

Molecular Properties

Compound Name16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
PubChem CID163043790
Molecular FormulaC24H20O6
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Name16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
SMILESC=C1Oc2cc(OC)c(OC)cc2-c2c1oc1c3c(ccc1c2=O)OC(C(=C)C)C3
InChIInChI=1S/C24H20O6/c1-11(2)17-9-15-16(29-17)7-6-13-22(25)21-14-8-19(26-4)20(27-5)10-18(14)28-12(3)23(21)30-24(13)15/h6-8,10,17H,1,3,9H2,2,4-5H3
InChIKeyMOQZYKKXGOFEBJ-UHFFFAOYSA-N
XLogP4.72
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one?
The IUPAC name of 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one (CID 163043790) is 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one.
What is the SMILES notation for 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one?
The canonical SMILES for 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one is C=C1Oc2cc(OC)c(OC)cc2-c2c1oc1c3c(ccc1c2=O)OC(C(=C)C)C3.
What is the InChIKey of 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one?
The InChIKey is MOQZYKKXGOFEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O6/c1-11(2)17-9-15-16(29-17)7-6-13-22(25)21-14-8-19(26-4)20(27-5)10-18(14)28-12(3)23(21)30-24(13)15/h6-8,10,17H,1,3,9H2,2,4-5H3.
What are the key properties of 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one?
16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one has a molecular weight of 404.42 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one is sourced from PubChem (CID 163043790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).