(3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate

C27H28O9 — CID 3036956

IUPAC(3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)CC2C(=O)OCC21)OCO3
InChIInChI=1S/C27H28O9/c1-6-13(2)26(28)36-23-16-10-20-19(34-12-35-20)9-15(16)22-14(7-17-18(23)11-33-27(17)29)8-21(30-3)24(31-4)25(22)32-5/h6,8-10,17-18,23H,7,11-12H2,1-5H3
InChIKeyIIEOCQLKEFBZIS-UHFFFAOYSA-N
MW496.51 g/mol
LogP4.00
Rot. Bonds5

About (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate

(3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate (PubChem CID 3036956) has the molecular formula C27H28O9 and a molecular weight of 496.51 g/mol. Its IUPAC name is (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate
PubChem CID3036956
Molecular FormulaC27H28O9
Molecular Weight496.51 g/mol
Exact Mass496.17
IUPAC Name(3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)CC2C(=O)OCC21)OCO3
InChIInChI=1S/C27H28O9/c1-6-13(2)26(28)36-23-16-10-20-19(34-12-35-20)9-15(16)22-14(7-17-18(23)11-33-27(17)29)8-21(30-3)24(31-4)25(22)32-5/h6,8-10,17-18,23H,7,11-12H2,1-5H3
InChIKeyIIEOCQLKEFBZIS-UHFFFAOYSA-N
XLogP4.00
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate with MolForge

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Related Compounds

[(8S,9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
CID 162878860
(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one
CID 102061567
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
[(9R,10R,11R)-10-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbut-2-enoate
CID 170924365
[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
CID 74941626
(10R)-3,4,5-trimethoxy-10-methyl-14,16-dioxa-9-azatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2,4,6,11,13(17)-hexaene
CID 11595354
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
[(8R,9R,10R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
CID 102189868
[(8S,9S,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate
CID 162862673
[(8S,9R,10S)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
CID 45484624
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate?
The IUPAC name of (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate (CID 3036956) is (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate?
The canonical SMILES for (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)CC2C(=O)OCC21)OCO3.
What is the InChIKey of (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate?
The InChIKey is IIEOCQLKEFBZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O9/c1-6-13(2)26(28)36-23-16-10-20-19(34-12-35-20)9-15(16)22-14(7-17-18(23)11-33-27(17)29)8-21(30-3)24(31-4)25(22)32-5/h6,8-10,17-18,23H,7,11-12H2,1-5H3.
What are the key properties of (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate?
(3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate has a molecular weight of 496.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 3036956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).