(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one

C33H74O5Si4 — CID 53483885

IUPAC(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
SMILESCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H74O5Si4/c1-25(23-27(36-40(17,18)31(6,7)8)24-35-39(15,16)30(3,4)5)28(37-41(19,20)32(9,10)11)29(26(2)34)38-42(21,22)33(12,13)14/h25,27-29H,23-24H2,1-22H3/t25-,27-,28+,29+/m1/s1
InChIKeyCNMVEQCIBSZZLM-RXIOLPMVSA-N
MW663.29 g/mol
LogP10.79
Rot. Bonds14

About (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one

(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one (PubChem CID 53483885) has the molecular formula C33H74O5Si4 and a molecular weight of 663.29 g/mol. Its IUPAC name is (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
PubChem CID53483885
Molecular FormulaC33H74O5Si4
Molecular Weight663.29 g/mol
Exact Mass662.46
IUPAC Name(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
SMILESCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H74O5Si4/c1-25(23-27(36-40(17,18)31(6,7)8)24-35-39(15,16)30(3,4)5)28(37-41(19,20)32(9,10)11)29(26(2)34)38-42(21,22)33(12,13)14/h25,27-29H,23-24H2,1-22H3/t25-,27-,28+,29+/m1/s1
InChIKeyCNMVEQCIBSZZLM-RXIOLPMVSA-N
XLogP10.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.29
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S,5R,7S)-5-methyl-3,4-bis(triethylsilyloxy)-7-trimethylsilyloxyoctan-2-one
CID 24898007
(3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one
CID 134846351
(3R,5R)-6-cyclopropyl-3,4,5,7-tetrakis(trimethylsilyloxy)heptan-2-one
CID 68212747
(3S,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one
CID 87871050
(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one
CID 88510900
1,3,7-Tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8-trimethyltridecan-5-one
CID 140515356
(3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one
CID 10558009
(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-5-methyloctan-2-one
CID 10662324
(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one
CID 10770125
(3R,4S,5R,7S)-5-methyl-7-triethylsilyloxy-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one
CID 10908261
(2S,3R,6S,7S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-7-methylcycloheptan-1-one
CID 11165563
(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
CID 11295535

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one?
The IUPAC name of (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one (CID 53483885) is (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one.
What is the SMILES notation for (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one?
The canonical SMILES for (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one is CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one?
The InChIKey is CNMVEQCIBSZZLM-RXIOLPMVSA-N. The full InChI is InChI=1S/C33H74O5Si4/c1-25(23-27(36-40(17,18)31(6,7)8)24-35-39(15,16)30(3,4)5)28(37-41(19,20)32(9,10)11)29(26(2)34)38-42(21,22)33(12,13)14/h25,27-29H,23-24H2,1-22H3/t25-,27-,28+,29+/m1/s1.
What are the key properties of (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one?
(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one has a molecular weight of 663.29 g/mol, XLogP of 10.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one is sourced from PubChem (CID 53483885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).