methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate

C22H34O3Si — CID 25187383

IUPACmethyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate
SMILESCOC(=O)[C@@]12C[C@@]13CC(O[Si](C)(C)C(C)(C)C)CCC3=C1CCCC=C12
InChIInChI=1S/C22H34O3Si/c1-20(2,3)26(5,6)25-15-11-12-17-16-9-7-8-10-18(16)22(19(23)24-4)14-21(17,22)13-15/h10,15H,7-9,11-14H2,1-6H3/t15?,21-,22+/m1/s1
InChIKeyZXLKNOLNNMOPEI-LQJNRQTASA-N
MW374.60 g/mol
LogP5.53
Rot. Bonds3

About methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate

methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate (PubChem CID 25187383) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate
PubChem CID25187383
Molecular FormulaC22H34O3Si
Molecular Weight374.60 g/mol
Exact Mass374.23
IUPAC Namemethyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate
SMILESCOC(=O)[C@@]12C[C@@]13CC(O[Si](C)(C)C(C)(C)C)CCC3=C1CCCC=C12
InChIInChI=1S/C22H34O3Si/c1-20(2,3)26(5,6)25-15-11-12-17-16-9-7-8-10-18(16)22(19(23)24-4)14-21(17,22)13-15/h10,15H,7-9,11-14H2,1-6H3/t15?,21-,22+/m1/s1
InChIKeyZXLKNOLNNMOPEI-LQJNRQTASA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-10-cyclohexa-1,3-dien-1-yl-6-methyl-4-oxatricyclo[4.4.0.02,10]decan-3-one
CID 134872890
ethyl (1R,2S,4aR,8aS)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10982755
ethyl (1R,2R,4aS,8aS)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11069882
ethyl (1S,2R,4aS,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11729529
ethyl (1S,2S,4aR,8aR)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11732600

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate?
The IUPAC name of methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate (CID 25187383) is methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate is COC(=O)[C@@]12C[C@@]13CC(O[Si](C)(C)C(C)(C)C)CCC3=C1CCCC=C12.
What is the InChIKey of methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate?
The InChIKey is ZXLKNOLNNMOPEI-LQJNRQTASA-N. The full InChI is InChI=1S/C22H34O3Si/c1-20(2,3)26(5,6)25-15-11-12-17-16-9-7-8-10-18(16)22(19(23)24-4)14-21(17,22)13-15/h10,15H,7-9,11-14H2,1-6H3/t15?,21-,22+/m1/s1.
What are the key properties of methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate?
methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate has a molecular weight of 374.60 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate is sourced from PubChem (CID 25187383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).