methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate

C21H34O5Si — CID 11429342

IUPACmethyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC=C3C(=O)C[C@H]1O[C@@H]32
InChIInChI=1S/C21H34O5Si/c1-11(2)27(12(3)4,13(5)6)26-16-9-8-14-15(22)10-17-19(21(23)24-7)18(16)20(14)25-17/h8,11-13,16-20H,9-10H2,1-7H3/t16-,17+,18-,19-,20-/m0/s1
InChIKeyUQJRFLWVLNPBGP-WPVAHCMFSA-N
MW394.58 g/mol
LogP4.02
Rot. Bonds6

About methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate

methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate (PubChem CID 11429342) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate
PubChem CID11429342
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Namemethyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC=C3C(=O)C[C@H]1O[C@@H]32
InChIInChI=1S/C21H34O5Si/c1-11(2)27(12(3)4,13(5)6)26-16-9-8-14-15(22)10-17-19(21(23)24-7)18(16)20(14)25-17/h8,11-13,16-20H,9-10H2,1-7H3/t16-,17+,18-,19-,20-/m0/s1
InChIKeyUQJRFLWVLNPBGP-WPVAHCMFSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate?
The IUPAC name of methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate (CID 11429342) is methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate.
What is the SMILES notation for methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate?
The canonical SMILES for methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC=C3C(=O)C[C@H]1O[C@@H]32.
What is the InChIKey of methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate?
The InChIKey is UQJRFLWVLNPBGP-WPVAHCMFSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-11(2)27(12(3)4,13(5)6)26-16-9-8-14-15(22)10-17-19(21(23)24-7)18(16)20(14)25-17/h8,11-13,16-20H,9-10H2,1-7H3/t16-,17+,18-,19-,20-/m0/s1.
What are the key properties of methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate?
methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate has a molecular weight of 394.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7S,8S,9R,11R)-3-oxo-7-tri(propan-2-yl)silyloxy-10-oxatricyclo[6.2.1.04,9]undec-4-ene-11-carboxylate is sourced from PubChem (CID 11429342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).