[(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone

C45H52O3Si2 — CID 173309254

IUPAC[(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone
SMILESCC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)C[C@@H]1C(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H52O3Si2/c1-44(2,3)42(47-49(34-24-14-8-15-25-34)35-26-16-9-17-27-35)39-32-38(41(46)33-22-12-7-13-23-33)40(39)43(45(4,5)6)48-50(36-28-18-10-19-29-36)37-30-20-11-21-31-37/h7-31,38-40,42-43,49-50H,32H2,1-6H3/t38-,39-,40+,42?,43?/m0/s1
InChIKeyLKALKUSFNCGDSM-WQJKJSDSSA-N
MW697.08 g/mol
LogP7.06
Rot. Bonds12

About [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone

[(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone (PubChem CID 173309254) has the molecular formula C45H52O3Si2 and a molecular weight of 697.08 g/mol. Its IUPAC name is [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone
PubChem CID173309254
Molecular FormulaC45H52O3Si2
Molecular Weight697.08 g/mol
Exact Mass696.35
IUPAC Name[(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone
SMILESCC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)C[C@@H]1C(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H52O3Si2/c1-44(2,3)42(47-49(34-24-14-8-15-25-34)35-26-16-9-17-27-35)39-32-38(41(46)33-22-12-7-13-23-33)40(39)43(45(4,5)6)48-50(36-28-18-10-19-29-36)37-30-20-11-21-31-37/h7-31,38-40,42-43,49-50H,32H2,1-6H3/t38-,39-,40+,42?,43?/m0/s1
InChIKeyLKALKUSFNCGDSM-WQJKJSDSSA-N
XLogP7.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.08
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone?
The IUPAC name of [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone (CID 173309254) is [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone.
What is the SMILES notation for [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone?
The canonical SMILES for [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone is CC(C)(C)C(O[SiH](c1ccccc1)c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)C[C@@H]1C(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone?
The InChIKey is LKALKUSFNCGDSM-WQJKJSDSSA-N. The full InChI is InChI=1S/C45H52O3Si2/c1-44(2,3)42(47-49(34-24-14-8-15-25-34)35-26-16-9-17-27-35)39-32-38(41(46)33-22-12-7-13-23-33)40(39)43(45(4,5)6)48-50(36-28-18-10-19-29-36)37-30-20-11-21-31-37/h7-31,38-40,42-43,49-50H,32H2,1-6H3/t38-,39-,40+,42?,43?/m0/s1.
What are the key properties of [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone?
[(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone has a molecular weight of 697.08 g/mol, XLogP of 7.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone is sourced from PubChem (CID 173309254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).