3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one

C38H58O3Si2 — CID 75068445

IUPAC3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC1CC2CC(=O)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C2C(O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C38H58O3Si2/c1-27(2)42(28(3)4,29(5)6)41-36-25-30(7)24-31-26-35(39)34(37(31)36)22-17-23-40-43(38(8,9)10,32-18-13-11-14-19-32)33-20-15-12-16-21-33/h11-16,18-21,27-31,36H,17,22-26H2,1-10H3
InChIKeyLXKQXHCJCKYOCL-UHFFFAOYSA-N
MW619.05 g/mol
LogP9.22
Rot. Bonds12

About 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one

3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 75068445) has the molecular formula C38H58O3Si2 and a molecular weight of 619.05 g/mol. Its IUPAC name is 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID75068445
Molecular FormulaC38H58O3Si2
Molecular Weight619.05 g/mol
Exact Mass618.39
IUPAC Name3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC1CC2CC(=O)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C2C(O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C38H58O3Si2/c1-27(2)42(28(3)4,29(5)6)41-36-25-30(7)24-31-26-35(39)34(37(31)36)22-17-23-40-43(38(8,9)10,32-18-13-11-14-19-32)33-20-15-12-16-21-33/h11-16,18-21,27-31,36H,17,22-26H2,1-10H3
InChIKeyLXKQXHCJCKYOCL-UHFFFAOYSA-N
XLogP9.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.05
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one (CID 75068445) is 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one is CC1CC2CC(=O)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C2C(O[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is LXKQXHCJCKYOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O3Si2/c1-27(2)42(28(3)4,29(5)6)41-36-25-30(7)24-31-26-35(39)34(37(31)36)22-17-23-40-43(38(8,9)10,32-18-13-11-14-19-32)33-20-15-12-16-21-33/h11-16,18-21,27-31,36H,17,22-26H2,1-10H3.
What are the key properties of 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one?
3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 619.05 g/mol, XLogP of 9.22, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 75068445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).