(3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one

C32H50O4Si2 — CID 11843603

IUPAC(3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one
SMILESC[C@@H](C[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H50O4Si2/c1-24(23-26-21-22-29(25(2)30(33)34-26)36-37(9,10)31(3,4)5)35-38(32(6,7)8,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,24-26,29H,21-23H2,1-10H3/t24-,25+,26-,29-/m0/s1
InChIKeyZWJJVPUUHGDAJE-BVXNIFABSA-N
MW554.92 g/mol
LogP7.07
Rot. Bonds8

About (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one

(3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one (PubChem CID 11843603) has the molecular formula C32H50O4Si2 and a molecular weight of 554.92 g/mol. Its IUPAC name is (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one.

Molecular Properties

Compound Name(3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one
PubChem CID11843603
Molecular FormulaC32H50O4Si2
Molecular Weight554.92 g/mol
Exact Mass554.32
IUPAC Name(3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one
SMILESC[C@@H](C[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H50O4Si2/c1-24(23-26-21-22-29(25(2)30(33)34-26)36-37(9,10)31(3,4)5)35-38(32(6,7)8,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,24-26,29H,21-23H2,1-10H3/t24-,25+,26-,29-/m0/s1
InChIKeyZWJJVPUUHGDAJE-BVXNIFABSA-N
XLogP7.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

dimethyl 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 49831475
propan-2-yl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanoate
CID 58567270
(2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one
CID 10343111
methyl (3R,7R,11S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,7,11,15-tetramethylhexadecanoate
CID 11028270
ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate
CID 23630450
6-[2-(tert-Butyl-diphenyl-silanyloxy)-pentyl]-4-methyl-tetrahydro-pyran-2-one
CID 46844682
methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 59051910
(3R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxolan-2-one
CID 71523785
ethyl (6R,7R)-2,2-dimethyl-7-(2-phenylethyl)-6,7-dihydro-3H-oxasilepine-6-carboxylate
CID 101030948
(3r,9r)-9-(t-Butyldimethylsilyloxy)-3-(t-butyldiphenylsilyloxy)decanoicacid
CID 129841991
(4r,10r)-4-(t-Butyldiphenylsilyloxy)-10-methyloxecan-2-one
CID 129842030
methyl 2-[(2R,6S)-6-[(2R,4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-7-methyl-6-triethylsilyloxynon-8-enyl]oxan-2-yl]acetate
CID 132539539

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one?
The IUPAC name of (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one (CID 11843603) is (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one.
What is the SMILES notation for (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one?
The canonical SMILES for (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one is C[C@@H](C[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one?
The InChIKey is ZWJJVPUUHGDAJE-BVXNIFABSA-N. The full InChI is InChI=1S/C32H50O4Si2/c1-24(23-26-21-22-29(25(2)30(33)34-26)36-37(9,10)31(3,4)5)35-38(32(6,7)8,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,24-26,29H,21-23H2,1-10H3/t24-,25+,26-,29-/m0/s1.
What are the key properties of (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one?
(3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one has a molecular weight of 554.92 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxepan-2-one is sourced from PubChem (CID 11843603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).