(2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one

C41H52O4Si — CID 134834817

IUPAC(2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one
SMILESC[C@H](CCC(=O)CCC[C@@H](CCOCc1ccccc1)OCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H52O4Si/c1-34(45-46(41(2,3)4,39-24-13-7-14-25-39)40-26-15-8-16-27-40)28-29-37(42)22-17-23-38(44-33-36-20-11-6-12-21-36)30-31-43-32-35-18-9-5-10-19-35/h5-16,18-21,24-27,34,38H,17,22-23,28-33H2,1-4H3/t34-,38+/m1/s1
InChIKeyBCVOONWAADOZRW-BYYXFNHRSA-N
MW636.95 g/mol
LogP8.66
Rot. Bonds19

About (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one

(2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one (PubChem CID 134834817) has the molecular formula C41H52O4Si and a molecular weight of 636.95 g/mol. Its IUPAC name is (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one.

Molecular Properties

Compound Name(2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one
PubChem CID134834817
Molecular FormulaC41H52O4Si
Molecular Weight636.95 g/mol
Exact Mass636.36
IUPAC Name(2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one
SMILESC[C@H](CCC(=O)CCC[C@@H](CCOCc1ccccc1)OCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H52O4Si/c1-34(45-46(41(2,3)4,39-24-13-7-14-25-39)40-26-15-8-16-27-40)28-29-37(42)22-17-23-38(44-33-36-20-11-6-12-21-36)30-31-43-32-35-18-9-5-10-19-35/h5-16,18-21,24-27,34,38H,17,22-23,28-33H2,1-4H3/t34-,38+/m1/s1
InChIKeyBCVOONWAADOZRW-BYYXFNHRSA-N
XLogP8.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.95
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one?
The IUPAC name of (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one (CID 134834817) is (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one.
What is the SMILES notation for (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one?
The canonical SMILES for (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one is C[C@H](CCC(=O)CCC[C@@H](CCOCc1ccccc1)OCc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one?
The InChIKey is BCVOONWAADOZRW-BYYXFNHRSA-N. The full InChI is InChI=1S/C41H52O4Si/c1-34(45-46(41(2,3)4,39-24-13-7-14-25-39)40-26-15-8-16-27-40)28-29-37(42)22-17-23-38(44-33-36-20-11-6-12-21-36)30-31-43-32-35-18-9-5-10-19-35/h5-16,18-21,24-27,34,38H,17,22-23,28-33H2,1-4H3/t34-,38+/m1/s1.
What are the key properties of (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one?
(2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one has a molecular weight of 636.95 g/mol, XLogP of 8.66, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9S)-2-[tert-butyl(diphenyl)silyl]oxy-9,11-bis(phenylmethoxy)undecan-5-one is sourced from PubChem (CID 134834817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).