[(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate

C27H28O8 — CID 24905754

IUPAC[(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1[C@H](C)Cc2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@@H]1OC(=O)/C(C)=C\C)OCO3
InChIInChI=1S/C27H28O8/c1-7-13(2)27(28)35-22-15(4)14(3)8-16-9-18-23(33-11-31-18)25(29-5)20(16)21-17(22)10-19-24(26(21)30-6)34-12-32-19/h7,9-10,14,22H,4,8,11-12H2,1-3,5-6H3/b13-7-/t14-,22-/m1/s1
InChIKeyWPESHFYHJYDPLF-UPIJFYPISA-N
MW480.51 g/mol
LogP5.13
Rot. Bonds4

About [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate

[(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate (PubChem CID 24905754) has the molecular formula C27H28O8 and a molecular weight of 480.51 g/mol. Its IUPAC name is [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
PubChem CID24905754
Molecular FormulaC27H28O8
Molecular Weight480.51 g/mol
Exact Mass480.18
IUPAC Name[(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1[C@H](C)Cc2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@@H]1OC(=O)/C(C)=C\C)OCO3
InChIInChI=1S/C27H28O8/c1-7-13(2)27(28)35-22-15(4)14(3)8-16-9-18-23(33-11-31-18)25(29-5)20(16)21-17(22)10-19-24(26(21)30-6)34-12-32-19/h7,9-10,14,22H,4,8,11-12H2,1-3,5-6H3/b13-7-/t14-,22-/m1/s1
InChIKeyWPESHFYHJYDPLF-UPIJFYPISA-N
XLogP5.13
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(11R,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] 2-methylbut-2-enoate
CID 3001654
[(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
[(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
[(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
[(8S,9R,10R)-3,9-dihydroxy-4,5,19-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 162958467
[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
dimethyl (12S,13S)-3,22-dimethoxy-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene-12,13-dicarboxylate
CID 134831926
(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene
CID 162986275
[(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
[(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
(Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-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-en-1-one
CID 46883431
[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate
CID 57333724

Frequently Asked Questions

What is the IUPAC name of [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate (CID 24905754) is [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate is C=C1[C@H](C)Cc2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@@H]1OC(=O)/C(C)=C\C)OCO3.
What is the InChIKey of [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is WPESHFYHJYDPLF-UPIJFYPISA-N. The full InChI is InChI=1S/C27H28O8/c1-7-13(2)27(28)35-22-15(4)14(3)8-16-9-18-23(33-11-31-18)25(29-5)20(16)21-17(22)10-19-24(26(21)30-6)34-12-32-19/h7,9-10,14,22H,4,8,11-12H2,1-3,5-6H3/b13-7-/t14-,22-/m1/s1.
What are the key properties of [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate?
[(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 480.51 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 24905754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).