cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate

C21H42O5Si2 — CID 91867254

IUPACcis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O)(C(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si2/c1-15-16(25-27(9,10)19(2,3)4)13-21(23,18(22)24-8)14-17(15)26-28(11,12)20(5,6)7/h16-17,23H,1,13-14H2,2-12H3/t16-,17+,21?
InChIKeyUJTXGXRUTHUTDR-QRTHJKPMSA-N
MW430.73 g/mol
LogP5.02
Rot. Bonds5

About cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate

cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate (PubChem CID 91867254) has the molecular formula C21H42O5Si2 and a molecular weight of 430.73 g/mol. Its IUPAC name is cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
PubChem CID91867254
Molecular FormulaC21H42O5Si2
Molecular Weight430.73 g/mol
Exact Mass430.26
IUPAC Namecis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O)(C(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si2/c1-15-16(25-27(9,10)19(2,3)4)13-21(23,18(22)24-8)14-17(15)26-28(11,12)20(5,6)7/h16-17,23H,1,13-14H2,2-12H3/t16-,17+,21?
InChIKeyUJTXGXRUTHUTDR-QRTHJKPMSA-N
XLogP5.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-methylidenecyclohexane-1,3-diol
CID 89472494
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid
CID 102350607
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpyrrolidin-1-ide-2-carboxylate
CID 91868283
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylidenepyrrolidine-1,2-dicarboxylate
CID 172520808
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
methyl 1-hydroxy-3-methylidenecyclobutane-1-carboxylate
CID 15579856
cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91520518
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 100943967
(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde
CID 10912025

Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate (CID 91867254) is cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O)(C(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is UJTXGXRUTHUTDR-QRTHJKPMSA-N. The full InChI is InChI=1S/C21H42O5Si2/c1-15-16(25-27(9,10)19(2,3)4)13-21(23,18(22)24-8)14-17(15)26-28(11,12)20(5,6)7/h16-17,23H,1,13-14H2,2-12H3/t16-,17+,21?.
What are the key properties of cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate?
cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 430.73 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 91867254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).