butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate

C20H38O3Si — CID 10428250

IUPACbutan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
SMILESCCC(C)OC(=O)[C@@H]1C[C@@H]2CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C20H38O3Si/c1-8-14(2)22-19(21)16-12-15-10-9-11-18(17(15)13-16)23-24(6,7)20(3,4)5/h14-18H,8-13H2,1-7H3/t14?,15-,16+,17+,18-/m0/s1
InChIKeyYUJSYAYBWUFPJW-WBUQSJCKSA-N
MW354.61 g/mol
LogP5.54
Rot. Bonds5

About butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate

butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate (PubChem CID 10428250) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
PubChem CID10428250
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Namebutan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
SMILESCCC(C)OC(=O)[C@@H]1C[C@@H]2CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C20H38O3Si/c1-8-14(2)22-19(21)16-12-15-10-9-11-18(17(15)13-16)23-24(6,7)20(3,4)5/h14-18H,8-13H2,1-7H3/t14?,15-,16+,17+,18-/m0/s1
InChIKeyYUJSYAYBWUFPJW-WBUQSJCKSA-N
XLogP5.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The IUPAC name of butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate (CID 10428250) is butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate.
What is the SMILES notation for butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The canonical SMILES for butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate is CCC(C)OC(=O)[C@@H]1C[C@@H]2CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1.
What is the InChIKey of butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The InChIKey is YUJSYAYBWUFPJW-WBUQSJCKSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-8-14(2)22-19(21)16-12-15-10-9-11-18(17(15)13-16)23-24(6,7)20(3,4)5/h14-18H,8-13H2,1-7H3/t14?,15-,16+,17+,18-/m0/s1.
What are the key properties of butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate has a molecular weight of 354.61 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2R,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 10428250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).