[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate

C27H54O5Si2 — CID 10962326

IUPAC[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate
SMILESCCCC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O[C@H](C)CCO[Si](C)(C)C(C)(C)C)=CC[C@@H]1O
InChIInChI=1S/C27H54O5Si2/c1-13-14-15-21-23(28)17-16-22(24(21)32-34(11,12)27(6,7)8)25(29)31-20(2)18-19-30-33(9,10)26(3,4)5/h16,20-21,23-24,28H,13-15,17-19H2,1-12H3/t20-,21+,23+,24+/m1/s1
InChIKeyQVNDSYXKMWYDHE-KJBBBAAKSA-N
MW514.90 g/mol
LogP7.22
Rot. Bonds11

About [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate

[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate (PubChem CID 10962326) has the molecular formula C27H54O5Si2 and a molecular weight of 514.90 g/mol. Its IUPAC name is [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate
PubChem CID10962326
Molecular FormulaC27H54O5Si2
Molecular Weight514.90 g/mol
Exact Mass514.35
IUPAC Name[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate
SMILESCCCC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O[C@H](C)CCO[Si](C)(C)C(C)(C)C)=CC[C@@H]1O
InChIInChI=1S/C27H54O5Si2/c1-13-14-15-21-23(28)17-16-22(24(21)32-34(11,12)27(6,7)8)25(29)31-20(2)18-19-30-33(9,10)26(3,4)5/h16,20-21,23-24,28H,13-15,17-19H2,1-12H3/t20-,21+,23+,24+/m1/s1
InChIKeyQVNDSYXKMWYDHE-KJBBBAAKSA-N
XLogP7.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate
CID 15929293
ethyl (E,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 71601426
methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate
CID 101488292
ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 102104116
(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
CID 134887037
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 134937172
(2R)-2-[(2R,3S,4R,6S)-6-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-3-hydroxy-4-methyl-5-oxoheptan-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydropyran-6-one
CID 134942532
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,11,13-pentamethyl-10,13-bis(trimethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027840
ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate
CID 135069074

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate?
The IUPAC name of [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate (CID 10962326) is [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate is CCCC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O[C@H](C)CCO[Si](C)(C)C(C)(C)C)=CC[C@@H]1O.
What is the InChIKey of [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate?
The InChIKey is QVNDSYXKMWYDHE-KJBBBAAKSA-N. The full InChI is InChI=1S/C27H54O5Si2/c1-13-14-15-21-23(28)17-16-22(24(21)32-34(11,12)27(6,7)8)25(29)31-20(2)18-19-30-33(9,10)26(3,4)5/h16,20-21,23-24,28H,13-15,17-19H2,1-12H3/t20-,21+,23+,24+/m1/s1.
What are the key properties of [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate?
[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate has a molecular weight of 514.90 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4S,5S,6S)-5-butyl-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 10962326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).