ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate

C29H52O4Si2 — CID 101439747

IUPACethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate
SMILESC=C1[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(/C=C/C(=O)OCC)[C@]2(C)CCC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O4Si2/c1-14-31-24(30)17-19-28-20-23(33-35(12,13)26(6,7)8)29(21(28)2)22(16-15-18-27(28,29)9)32-34(10,11)25(3,4)5/h17,19,22-23H,2,14-16,18,20H2,1,3-13H3/b19-17+/t22-,23+,27+,28-,29+/m1/s1
InChIKeyRNXBODCHOAGDQB-QNIQHXCRSA-N
MW520.90 g/mol
LogP8.02
Rot. Bonds7

About ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate

ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate (PubChem CID 101439747) has the molecular formula C29H52O4Si2 and a molecular weight of 520.90 g/mol. Its IUPAC name is ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate
PubChem CID101439747
Molecular FormulaC29H52O4Si2
Molecular Weight520.90 g/mol
Exact Mass520.34
IUPAC Nameethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate
SMILESC=C1[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(/C=C/C(=O)OCC)[C@]2(C)CCC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O4Si2/c1-14-31-24(30)17-19-28-20-23(33-35(12,13)26(6,7)8)29(21(28)2)22(16-15-18-27(28,29)9)32-34(10,11)25(3,4)5/h17,19,22-23H,2,14-16,18,20H2,1,3-13H3/b19-17+/t22-,23+,27+,28-,29+/m1/s1
InChIKeyRNXBODCHOAGDQB-QNIQHXCRSA-N
XLogP8.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.90
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enoate
CID 175199551
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
CID 175735661
ethyl (E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 11587717
(4R,5R,9R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 11779460
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-2,2-dimethylcyclohexan-1-ol
CID 101333022
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
ethyl (2E,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate
CID 14015970
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 153284032
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 57199298
ethyl 4-[2-(3,3-dimethylcyclohexyl)ethoxy]-4-methylpent-2-enoate
CID 91124585
ethyl (2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 11080703
ethyl (2Z)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-propan-2-ylidenecyclopentylidene]acetate
CID 101181778

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate (CID 101439747) is ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate is C=C1[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(/C=C/C(=O)OCC)[C@]2(C)CCC[C@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate?
The InChIKey is RNXBODCHOAGDQB-QNIQHXCRSA-N. The full InChI is InChI=1S/C29H52O4Si2/c1-14-31-24(30)17-19-28-20-23(33-35(12,13)26(6,7)8)29(21(28)2)22(16-15-18-27(28,29)9)32-34(10,11)25(3,4)5/h17,19,22-23H,2,14-16,18,20H2,1,3-13H3/b19-17+/t22-,23+,27+,28-,29+/m1/s1.
What are the key properties of ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate?
ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate has a molecular weight of 520.90 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1S,2R,6S,7S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-10-methylidene-7-tricyclo[5.2.1.01,6]decanyl]prop-2-enoate is sourced from PubChem (CID 101439747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).