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

C15H28O5Si — CID 16756814

IUPACmethyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H28O5Si/c1-15(2,3)21(6,7)20-12-9-10(14(17)19-5)8-11(16)13(12)18-4/h8,11-13,16H,9H2,1-7H3/t11-,12+,13+/m0/s1
InChIKeyQLDWDHLCRMHNEC-YNEHKIRRSA-N
MW316.47 g/mol
LogP2.26
Rot. Bonds4

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

methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate (PubChem CID 16756814) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate
PubChem CID16756814
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Namemethyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C15H28O5Si/c1-15(2,3)21(6,7)20-12-9-10(14(17)19-5)8-11(16)13(12)18-4/h8,11-13,16H,9H2,1-7H3/t11-,12+,13+/m0/s1
InChIKeyQLDWDHLCRMHNEC-YNEHKIRRSA-N
XLogP2.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
(+)-3,4-Anhydroshikimic acid methyl este
CID 339336
Methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 3963765
Methyl Shikimate
CID 10773951
Pericosine B
CID 10082092
Ybjomcutmgcaih-xzbkpiizsa-
CID 21726189
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
Shikimeran A
CID 132546249
Pericosine C
CID 24744626
methyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 10867095

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate (CID 16756814) is methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate is COC(=O)C1=C[C@H](O)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate?
The InChIKey is QLDWDHLCRMHNEC-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H28O5Si/c1-15(2,3)21(6,7)20-12-9-10(14(17)19-5)8-11(16)13(12)18-4/h8,11-13,16H,9H2,1-7H3/t11-,12+,13+/m0/s1.
What are the key properties of methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate?
methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate has a molecular weight of 316.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 16756814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).