(2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one

C27H54O4Si2 — CID 139192798

IUPAC(2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one
SMILESCC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C27H54O4Si2/c1-19(2)23(30-32(12,13)25(4,5)6)20(3)24(31-33(14,15)26(7,8)9)27(10,11)21-17-16-18-22(28)29-21/h16,18-21,23-24H,17H2,1-15H3/t20-,21+,23-,24-/m0/s1
InChIKeyZNWCFZFEHIFXFL-DVKRWUGUSA-N
MW498.90 g/mol
LogP7.96
Rot. Bonds9

About (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one

(2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one (PubChem CID 139192798) has the molecular formula C27H54O4Si2 and a molecular weight of 498.90 g/mol. Its IUPAC name is (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one
PubChem CID139192798
Molecular FormulaC27H54O4Si2
Molecular Weight498.90 g/mol
Exact Mass498.36
IUPAC Name(2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one
SMILESCC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C27H54O4Si2/c1-19(2)23(30-32(12,13)25(4,5)6)20(3)24(31-33(14,15)26(7,8)9)27(10,11)21-17-16-18-22(28)29-21/h16,18-21,23-24H,17H2,1-15H3/t20-,21+,23-,24-/m0/s1
InChIKeyZNWCFZFEHIFXFL-DVKRWUGUSA-N
XLogP7.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,3-dihydropyran-6-one
CID 11780673
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one
CID 11152561
(4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 101045025
(2R)-2-[(E)-3-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
CID 70676018
5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 13057933
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2R,3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylpentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 102325354
(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one
CID 44556779
tert-butyl-(1-cyclopropylethoxy)-dimethylsilane
CID 22391705
(2S)-2-[(1S,7S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]octyl]-2H-furan-5-one
CID 53362619
(4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxetan-2-one
CID 134892692
(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-8-iodo-3-methyl-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11285603
(5S)-5-[(1S)-2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-one
CID 100999051

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one (CID 139192798) is (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one is CC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is ZNWCFZFEHIFXFL-DVKRWUGUSA-N. The full InChI is InChI=1S/C27H54O4Si2/c1-19(2)23(30-32(12,13)25(4,5)6)20(3)24(31-33(14,15)26(7,8)9)27(10,11)21-17-16-18-22(28)29-21/h16,18-21,23-24H,17H2,1-15H3/t20-,21+,23-,24-/m0/s1.
What are the key properties of (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one?
(2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 498.90 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylheptan-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 139192798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).