methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate

C15H22O5 — CID 10108178

IUPACmethyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])OC2CCO[C@@]3(OC)[C@H](C(=O)OC)[C@]1(C=C)[C@@H]23
InChIInChI=1S/C15H22O5/c1-6-14-10-9(20-13(14,2)3)7-8-19-15(10,18-5)11(14)12(16)17-4/h6,9-11H,1,7-8H2,2-5H3/t9?,10-,11-,14+,15-/m1/s1/i2D3,3D3
InChIKeyRGMKOVRBVVXBDN-VBMZAYNGSA-N
MW288.37 g/mol
LogP1.52
Rot. Bonds5

About methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate

methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate (PubChem CID 10108178) has the molecular formula C15H22O5 and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
PubChem CID10108178
Molecular FormulaC15H22O5
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC Namemethyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])OC2CCO[C@@]3(OC)[C@H](C(=O)OC)[C@]1(C=C)[C@@H]23
InChIInChI=1S/C15H22O5/c1-6-14-10-9(20-13(14,2)3)7-8-19-15(10,18-5)11(14)12(16)17-4/h6,9-11H,1,7-8H2,2-5H3/t9?,10-,11-,14+,15-/m1/s1/i2D3,3D3
InChIKeyRGMKOVRBVVXBDN-VBMZAYNGSA-N
XLogP1.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate with MolForge

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Related Compounds

(+/-)Methyl (1alpha,1aalpha,3aalpha,6aalpha,6balpha)-1a-ethenyl-octahydro-6a-methoxy-2,2-dimethyl-3,6-dioxacyclobut[cd]indene-1-carboxylate
CID 101669232
methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10333965
methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate
CID 10425388
methyl (1R,2R,3S,10S)-2,10-dideuterio-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10334070
methyl (1R,2R,3S,10S)-2-deuterio-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10401567
(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one
CID 10612888
(3aS,4R,6R,7S,7aR)-7-methoxy-6-(methoxymethyl)-4-methyl-4-prop-2-enyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-2-one
CID 11149905
methyl (4R)-4-ethenyl-2-hydroxy-2-(2-hydroxy-3-methylbutyl)-4-methyloxolane-3-carboxylate
CID 53306178
methyl (1S,2S,3R,6S,10R)-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 100931834
(4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
CID 101352347
methyl (1S,2S,3R,6R,10R)-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 101669233

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate (CID 10108178) is methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])OC2CCO[C@@]3(OC)[C@H](C(=O)OC)[C@]1(C=C)[C@@H]23.
What is the InChIKey of methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate?
The InChIKey is RGMKOVRBVVXBDN-VBMZAYNGSA-N. The full InChI is InChI=1S/C15H22O5/c1-6-14-10-9(20-13(14,2)3)7-8-19-15(10,18-5)11(14)12(16)17-4/h6,9-11H,1,7-8H2,2-5H3/t9?,10-,11-,14+,15-/m1/s1/i2D3,3D3.
What are the key properties of methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate?
methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate is sourced from PubChem (CID 10108178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).