methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate

C20H40O6Si2 — CID 11419081

IUPACmethyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O6Si2/c1-19(2,3)27(8,9)25-16-13(18(23)24-7)12-14(21)15(22)17(16)26-28(10,11)20(4,5)6/h12,14-17,21-22H,1-11H3/t14-,15-,16+,17+/m1/s1
InChIKeyDCSMYGGJITXPBD-NCOADZHNSA-N
MW432.71 g/mol
LogP3.60
Rot. Bonds5

About methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate

methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate (PubChem CID 11419081) has the molecular formula C20H40O6Si2 and a molecular weight of 432.71 g/mol. Its IUPAC name is methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate
PubChem CID11419081
Molecular FormulaC20H40O6Si2
Molecular Weight432.71 g/mol
Exact Mass432.24
IUPAC Namemethyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O6Si2/c1-19(2,3)27(8,9)25-16-13(18(23)24-7)12-14(21)15(22)17(16)26-28(10,11)20(4,5)6/h12,14-17,21-22H,1-11H3/t14-,15-,16+,17+/m1/s1
InChIKeyDCSMYGGJITXPBD-NCOADZHNSA-N
XLogP3.60
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
Methyl Shikimate
CID 10773951
Pericosine B
CID 10082092
methyl (3R,4S,5R)-4-hydroxy-3,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
CID 14034006
methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
CID 14034010
(3R,4S,5R)-Butyl 3,4,5-Trihydroxycyclohex-1-enecarboxylate
CID 131667381
Pericosine C
CID 24744626
methyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 10867095
Shikimic acid ethyl ester
CID 42643350
methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate
CID 11287404
Ethyl 3,4,5-trihydroxycyclohex-1-enecarboxylate
CID 68740500
Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate (CID 11419081) is methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate?
The InChIKey is DCSMYGGJITXPBD-NCOADZHNSA-N. The full InChI is InChI=1S/C20H40O6Si2/c1-19(2,3)27(8,9)25-16-13(18(23)24-7)12-14(21)15(22)17(16)26-28(10,11)20(4,5)6/h12,14-17,21-22H,1-11H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate?
methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate has a molecular weight of 432.71 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 11419081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).