methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate

C26H29NO8 — CID 162654332

IUPACmethyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
SMILESC/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21
InChIInChI=1S/C26H29NO8/c1-6-7-22(29)35-14-21(28)27-19-11-9-15-13-20(31-2)24(32-3)25(33-4)23(15)17-10-8-16(12-18(17)19)26(30)34-5/h6-8,10,12-13,19H,9,11,14H2,1-5H3,(H,27,28)/b7-6+/t19-/m0/s1
InChIKeyOLSRVXWHAVXZGM-GHOSXJJBSA-N
MW483.52 g/mol
LogP3.39
Rot. Bonds8

About methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate

methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate (PubChem CID 162654332) has the molecular formula C26H29NO8 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
PubChem CID162654332
Molecular FormulaC26H29NO8
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC Namemethyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
SMILESC/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21
InChIInChI=1S/C26H29NO8/c1-6-7-22(29)35-14-21(28)27-19-11-9-15-13-20(31-2)24(32-3)25(33-4)23(15)17-10-8-16(12-18(17)19)26(30)34-5/h6-8,10,12-13,19H,9,11,14H2,1-5H3,(H,27,28)/b7-6+/t19-/m0/s1
InChIKeyOLSRVXWHAVXZGM-GHOSXJJBSA-N
XLogP3.39
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate with MolForge

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Related Compounds

[2-[(2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]-2-oxoethyl] acetate
CID 162892290
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
[2-[[(10S)-15-(acetyloxymethyl)-3,4,5-trimethoxy-14-oxatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-yl]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 162675966
methyl 8-acetamido-13-amino-14,15-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
CID 541129
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
methyl (8R)-8-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carboxylate
CID 25131122
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
The IUPAC name of methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate (CID 162654332) is methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate.
What is the SMILES notation for methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
The canonical SMILES for methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate is C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
The InChIKey is OLSRVXWHAVXZGM-GHOSXJJBSA-N. The full InChI is InChI=1S/C26H29NO8/c1-6-7-22(29)35-14-21(28)27-19-11-9-15-13-20(31-2)24(32-3)25(33-4)23(15)17-10-8-16(12-18(17)19)26(30)34-5/h6-8,10,12-13,19H,9,11,14H2,1-5H3,(H,27,28)/b7-6+/t19-/m0/s1.
What are the key properties of methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate?
methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate is sourced from PubChem (CID 162654332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).