(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one

C28H58O5Si2 — CID 11330018

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)[C@H](C[C@H]1OC(C)(C)O[C@]1(C)CCC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O5Si2/c1-21(20-30-34(12,13)25(3,4)5)17-16-18-28(11)24(31-27(9,10)33-28)19-23(22(2)29)32-35(14,15)26(6,7)8/h21,23-24H,16-20H2,1-15H3/t21-,23-,24+,28+/m0/s1
InChIKeySGPOGGLSRJVPSV-FVBUEAAESA-N
MW530.94 g/mol
LogP8.09
Rot. Bonds12

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one (PubChem CID 11330018) has the molecular formula C28H58O5Si2 and a molecular weight of 530.94 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one
PubChem CID11330018
Molecular FormulaC28H58O5Si2
Molecular Weight530.94 g/mol
Exact Mass530.38
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)[C@H](C[C@H]1OC(C)(C)O[C@]1(C)CCC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O5Si2/c1-21(20-30-34(12,13)25(3,4)5)17-16-18-28(11)24(31-27(9,10)33-28)19-23(22(2)29)32-35(14,15)26(6,7)8/h21,23-24H,16-20H2,1-15H3/t21-,23-,24+,28+/m0/s1
InChIKeySGPOGGLSRJVPSV-FVBUEAAESA-N
XLogP8.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.94
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-one
CID 159714620
(1R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-4-methylpentan-2-one
CID 174152009
(5S,7R,8R,9R)-8,9-bis[tri(propan-2-yl)silyloxy]-7-[tri(propan-2-yl)silyloxymethyl]-6-oxaspiro[4.5]decan-4-one
CID 10508783
(5R,7R,8R,9R)-8,9-bis[tri(propan-2-yl)silyloxy]-7-[tri(propan-2-yl)silyloxymethyl]-6-oxaspiro[4.5]decan-4-one
CID 10532616
(5R,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
CID 10550502
(5S,7S,8S,9S)-8,9-Bis{[tert-butyl(dimethyl)silyl]oxy}-7-methyl-6-oxaspiro[4.5]decan-1-one
CID 10622471
(5S,8R,9R)-8,9-Bis[(triisopropylsilyl)oxy]-6-oxaspiro[4.5]decan-1-one
CID 10649019
(5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
CID 10693854
(5R,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
CID 10741216
(5R,8R,9R)-8,9-bis[tri(propan-2-yl)silyloxy]-6-oxaspiro[4.5]decan-4-one
CID 10767659
(5R,8R,9S)-8,9-Bis[(triisopropylsilyl)oxy]-6-oxaspiro[4.5]decan-1-one
CID 10767660
(5S,8R,9S)-8,9-bis[tri(propan-2-yl)silyloxy]-6-oxaspiro[4.5]decan-4-one
CID 10839061

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one (CID 11330018) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one is CC(=O)[C@H](C[C@H]1OC(C)(C)O[C@]1(C)CCC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one?
The InChIKey is SGPOGGLSRJVPSV-FVBUEAAESA-N. The full InChI is InChI=1S/C28H58O5Si2/c1-21(20-30-34(12,13)25(3,4)5)17-16-18-28(11)24(31-27(9,10)33-28)19-23(22(2)29)32-35(14,15)26(6,7)8/h21,23-24H,16-20H2,1-15H3/t21-,23-,24+,28+/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one has a molecular weight of 530.94 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one is sourced from PubChem (CID 11330018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).