(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one

C26H58O7Si3 — CID 11028171

IUPAC(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one
SMILESCOC[C@@H](C[C@@H](O[Si](C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)C(=O)[C@H](O)[C@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H58O7Si3/c1-18(25(33-35(11,12)13)19(2)23(28)24(29)20(3)27)22(32-34(8,9)10)16-21(17-30-7)31-36(14,15)26(4,5)6/h18-22,24-25,27,29H,16-17H2,1-15H3/t18-,19-,20-,21+,22+,24+,25-/m0/s1
InChIKeyVEQXOIPAPWTDDI-YKEKKNTNSA-N
MW567.00 g/mol
LogP5.44
Rot. Bonds16

About (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one

(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one (PubChem CID 11028171) has the molecular formula C26H58O7Si3 and a molecular weight of 567.00 g/mol. Its IUPAC name is (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one.

Molecular Properties

Compound Name(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one
PubChem CID11028171
Molecular FormulaC26H58O7Si3
Molecular Weight567.00 g/mol
Exact Mass566.35
IUPAC Name(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one
SMILESCOC[C@@H](C[C@@H](O[Si](C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)C(=O)[C@H](O)[C@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H58O7Si3/c1-18(25(33-35(11,12)13)19(2)23(28)24(29)20(3)27)22(32-34(8,9)10)16-21(17-30-7)31-36(14,15)26(4,5)6/h18-22,24-25,27,29H,16-17H2,1-15H3/t18-,19-,20-,21+,22+,24+,25-/m0/s1
InChIKeyVEQXOIPAPWTDDI-YKEKKNTNSA-N
XLogP5.44
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.00
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one with MolForge

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Related Compounds

(3S,4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
CID 23631141
Phytanyl mannose
CID 129848492
methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
CID 11620544
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
CID 134866555
methyl (2R,4S,5S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
CID 134870353
methyl (2R,4S,5R,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-5-hydroxy-2,4,6-trimethyl-7-oxooctanoate
CID 134904415
(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
CID 135043551
(2S,3S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,7-dimethyl-2-triethylsilyl-8-triethylsilyloxydecan-4-one
CID 162397163
(2R,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-methoxy-4-methyl-5-tri(propan-2-yl)silyloxycycloheptan-1-one
CID 9982359

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one?
The IUPAC name of (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one (CID 11028171) is (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one.
What is the SMILES notation for (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one?
The canonical SMILES for (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one is COC[C@@H](C[C@@H](O[Si](C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)C(=O)[C@H](O)[C@H](C)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one?
The InChIKey is VEQXOIPAPWTDDI-YKEKKNTNSA-N. The full InChI is InChI=1S/C26H58O7Si3/c1-18(25(33-35(11,12)13)19(2)23(28)24(29)20(3)27)22(32-34(8,9)10)16-21(17-30-7)31-36(14,15)26(4,5)6/h18-22,24-25,27,29H,16-17H2,1-15H3/t18-,19-,20-,21+,22+,24+,25-/m0/s1.
What are the key properties of (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one?
(2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one has a molecular weight of 567.00 g/mol, XLogP of 5.44, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undecan-4-one is sourced from PubChem (CID 11028171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).