methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate

C24H26O10 — CID 162994127

IUPACmethyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate
SMILESCOC(=O)C=C1C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3
InChIInChI=1S/C24H26O10/c1-11-6-14(7-17(26)29-4)24(22(27)23(28)30-5)9-31-21-18(24)15(8-16-20(21)33-10-32-16)19(12(11)2)34-13(3)25/h7-8,11-12,19H,6,9-10H2,1-5H3/t11-,12-,19-,24-/m1/s1
InChIKeyIHGCEHKNZOZFOE-IRVUZVSDSA-N
MW474.46 g/mol
LogP2.17
Rot. Bonds4

About methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate

methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate (PubChem CID 162994127) has the molecular formula C24H26O10 and a molecular weight of 474.46 g/mol. Its IUPAC name is methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate
PubChem CID162994127
Molecular FormulaC24H26O10
Molecular Weight474.46 g/mol
Exact Mass474.15
IUPAC Namemethyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate
SMILESCOC(=O)C=C1C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3
InChIInChI=1S/C24H26O10/c1-11-6-14(7-17(26)29-4)24(22(27)23(28)30-5)9-31-21-18(24)15(8-16-20(21)33-10-32-16)19(12(11)2)34-13(3)25/h7-8,11-12,19H,6,9-10H2,1-5H3/t11-,12-,19-,24-/m1/s1
InChIKeyIHGCEHKNZOZFOE-IRVUZVSDSA-N
XLogP2.17
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate with MolForge

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Related Compounds

[(5E,7R,8R,9R)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] 2-methylbut-2-enoate
CID 163189387
[4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] 2-methylbut-2-enoate
CID 75049128
methyl 12-acetyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-18-(2-methylbut-2-enoyloxy)-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate
CID 163005588
[(1S,12S,13R,14S)-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] (E)-2-methylbut-2-enoate
CID 171935455
(19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl) (E)-2-methylbut-2-enoate
CID 14755539
[(1S,13R,14R,15E)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate
CID 5478964
(12-acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl) 2-methylbut-2-enoate
CID 162945919
[(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate
CID 10458792
[(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate
CID 10648561
[(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
[14-hydroxy-18,19-dimethoxy-13,14-dimethyl-15-(2-methylbut-2-enoyloxy)-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbut-2-enoate
CID 138112821
[(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
CID 53355339

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate (CID 162994127) is methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate is COC(=O)C=C1C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3.
What is the InChIKey of methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate?
The InChIKey is IHGCEHKNZOZFOE-IRVUZVSDSA-N. The full InChI is InChI=1S/C24H26O10/c1-11-6-14(7-17(26)29-4)24(22(27)23(28)30-5)9-31-21-18(24)15(8-16-20(21)33-10-32-16)19(12(11)2)34-13(3)25/h7-8,11-12,19H,6,9-10H2,1-5H3/t11-,12-,19-,24-/m1/s1.
What are the key properties of methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate?
methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate has a molecular weight of 474.46 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,7R,8R,9R)-9-acetyloxy-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-4-yl]-2-oxoacetate is sourced from PubChem (CID 162994127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).