methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate

C23H26O5 — CID 10786138

IUPACmethyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate
SMILESC=C[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3[C@@]3(C(=O)OC)C[C@@]12OC3=O
InChIInChI=1S/C23H26O5/c1-4-14-6-10-18-17-8-5-13-11-15(26-2)7-9-16(13)19(17)22(20(24)27-3)12-23(14,18)28-21(22)25/h4,7,9,11,14,17-19H,1,5-6,8,10,12H2,2-3H3/t14-,17+,18+,19-,22-,23-/m1/s1
InChIKeyVIUOSLHAVRBGJS-KIVOYKGSSA-N
MW382.46 g/mol
LogP3.41
Rot. Bonds3

About methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate

methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate (PubChem CID 10786138) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate
PubChem CID10786138
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namemethyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate
SMILESC=C[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3[C@@]3(C(=O)OC)C[C@@]12OC3=O
InChIInChI=1S/C23H26O5/c1-4-14-6-10-18-17-8-5-13-11-15(26-2)7-9-16(13)19(17)22(20(24)27-3)12-23(14,18)28-21(22)25/h4,7,9,11,14,17-19H,1,5-6,8,10,12H2,2-3H3/t14-,17+,18+,19-,22-,23-/m1/s1
InChIKeyVIUOSLHAVRBGJS-KIVOYKGSSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate with MolForge

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Related Compounds

methyl (3R,6S,9S)-6,9-bis(ethenyl)-3-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 10619907
dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate
CID 135025611
(1S,2R,5R,6S,15S,16S)-2-ethenyl-11-methoxy-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-17-one
CID 101094008
methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 101093997
(1R,10S,11S,14S,15R)-14-ethenyl-4-methoxy-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-15-ol
CID 11834063
6-methoxy-N,1,1-trimethyl-2a,3,4,8b-tetrahydro-2H-cyclobuta[a]naphthalen-2-amine
CID 81421243
1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
CID 101249766
N,1,1-triethyl-6-methoxy-2a,3,4,8b-tetrahydro-2H-cyclobuta[a]naphthalen-2-amine
CID 81422677
methyl (1E,2S,4aR,10aR)-7-methoxy-1-(2-methoxy-2-oxoethylidene)-2-methyl-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylate
CID 35580927
(1R,2S)-2-ethenyl-6-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 45103435
methyl (2S,4aS,10aR)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 134841061
methyl (1S,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 11893400

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate?
The IUPAC name of methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate (CID 10786138) is methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate is C=C[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3[C@@]3(C(=O)OC)C[C@@]12OC3=O.
What is the InChIKey of methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate?
The InChIKey is VIUOSLHAVRBGJS-KIVOYKGSSA-N. The full InChI is InChI=1S/C23H26O5/c1-4-14-6-10-18-17-8-5-13-11-15(26-2)7-9-16(13)19(17)22(20(24)27-3)12-23(14,18)28-21(22)25/h4,7,9,11,14,17-19H,1,5-6,8,10,12H2,2-3H3/t14-,17+,18+,19-,22-,23-/m1/s1.
What are the key properties of methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate?
methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate is sourced from PubChem (CID 10786138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).