(1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one

C24H40O3Si — CID 146020424

IUPAC(1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one
SMILESCC(C)[Si](O[C@H]1C/C=C2/CC[C@]3(C)OC(=O)[C@H](C1)C3C21CC1)(C(C)C)C(C)C
InChIInChI=1S/C24H40O3Si/c1-15(2)28(16(3)4,17(5)6)27-19-9-8-18-10-11-23(7)21(24(18)12-13-24)20(14-19)22(25)26-23/h8,15-17,19-21H,9-14H2,1-7H3/b18-8-/t19-,20+,21?,23-/m0/s1
InChIKeyORKGUAWRUFKHQV-TUVWGGCGSA-N
MW404.67 g/mol
LogP6.39
Rot. Bonds5

About (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one

(1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one (PubChem CID 146020424) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one
PubChem CID146020424
Molecular FormulaC24H40O3Si
Molecular Weight404.67 g/mol
Exact Mass404.27
IUPAC Name(1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one
SMILESCC(C)[Si](O[C@H]1C/C=C2/CC[C@]3(C)OC(=O)[C@H](C1)C3C21CC1)(C(C)C)C(C)C
InChIInChI=1S/C24H40O3Si/c1-15(2)28(16(3)4,17(5)6)27-19-9-8-18-10-11-23(7)21(24(18)12-13-24)20(14-19)22(25)26-23/h8,15-17,19-21H,9-14H2,1-7H3/b18-8-/t19-,20+,21?,23-/m0/s1
InChIKeyORKGUAWRUFKHQV-TUVWGGCGSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one?
The IUPAC name of (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one (CID 146020424) is (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one.
What is the SMILES notation for (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one?
The canonical SMILES for (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one is CC(C)[Si](O[C@H]1C/C=C2/CC[C@]3(C)OC(=O)[C@H](C1)C3C21CC1)(C(C)C)C(C)C.
What is the InChIKey of (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one?
The InChIKey is ORKGUAWRUFKHQV-TUVWGGCGSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-15(2)28(16(3)4,17(5)6)27-19-9-8-18-10-11-23(7)21(24(18)12-13-24)20(14-19)22(25)26-23/h8,15-17,19-21H,9-14H2,1-7H3/b18-8-/t19-,20+,21?,23-/m0/s1.
What are the key properties of (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one?
(1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one has a molecular weight of 404.67 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7Z,10S)-4-methyl-10-tri(propan-2-yl)silyloxyspiro[3-oxatricyclo[5.4.2.04,12]tridec-7-ene-13,1'-cyclopropane]-2-one is sourced from PubChem (CID 146020424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).