methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate

C21H32O5 — CID 5316684

IUPACmethyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate
SMILESC=C[C@@]1(C)C[C@@H]2OC(=O)C[C@]3(C)[C@@H](C(C)(C)C(=O)OC)CC[C@](C)(O1)[C@@H]23
InChIInChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3/t13-,14+,16-,19-,20+,21-/m0/s1
InChIKeySJYXNXQXSGXBCQ-CMKJHORQSA-N
MW364.48 g/mol
LogP3.66
Rot. Bonds3

About methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate

methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate (PubChem CID 5316684) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate
PubChem CID5316684
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate
SMILESC=C[C@@]1(C)C[C@@H]2OC(=O)C[C@]3(C)[C@@H](C(C)(C)C(=O)OC)CC[C@](C)(O1)[C@@H]23
InChIInChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3/t13-,14+,16-,19-,20+,21-/m0/s1
InChIKeySJYXNXQXSGXBCQ-CMKJHORQSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate
CID 78384817
methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate
CID 10839054
2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
CID 23815278
methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate
CID 10546745
2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
CID 162846100
methyl 2-(3,3-dimethylcycloheptyl)-2-methylpropanoate
CID 144518048
(3S,4aS,6aR,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100918282
(3R,4aS,6aR,7S,10aR,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
CID 100955925
7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one
CID 130144142
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
[(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate
CID 10929382
(4aR,8S,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 91748730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate (CID 5316684) is methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate is C=C[C@@]1(C)C[C@@H]2OC(=O)C[C@]3(C)[C@@H](C(C)(C)C(=O)OC)CC[C@](C)(O1)[C@@H]23.
What is the InChIKey of methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate?
The InChIKey is SJYXNXQXSGXBCQ-CMKJHORQSA-N. The full InChI is InChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3/t13-,14+,16-,19-,20+,21-/m0/s1.
What are the key properties of methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate?
methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate has a molecular weight of 364.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,5S,9R,10S,13R)-3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl]-2-methylpropanoate is sourced from PubChem (CID 5316684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).