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

C17H32O5Si — CID 11078465

IUPACtert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H32O5Si/c1-16(2,3)21-15(20)11-9-12(18)14(19)13(10-11)22-23(7,8)17(4,5)6/h9,12-14,18-19H,10H2,1-8H3/t12-,13-,14-/m0/s1
InChIKeyNPKPSFXHKZAUJA-IHRRRGAJSA-N
MW344.52 g/mol
LogP2.77
Rot. Bonds3

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

tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate (PubChem CID 11078465) has the molecular formula C17H32O5Si and a molecular weight of 344.52 g/mol. Its IUPAC name is tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate
PubChem CID11078465
Molecular FormulaC17H32O5Si
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Nametert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H32O5Si/c1-16(2,3)21-15(20)11-9-12(18)14(19)13(10-11)22-23(7,8)17(4,5)6/h9,12-14,18-19H,10H2,1-8H3/t12-,13-,14-/m0/s1
InChIKeyNPKPSFXHKZAUJA-IHRRRGAJSA-N
XLogP2.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
Methyl Shikimate
CID 10773951
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
methyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 10867095
Shikimic acid ethyl ester
CID 42643350
4,5-Dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid
CID 54169131
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
2-(5,6-Dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid
CID 75368728

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate (CID 11078465) is tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate is CC(C)(C)OC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate?
The InChIKey is NPKPSFXHKZAUJA-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H32O5Si/c1-16(2,3)21-15(20)11-9-12(18)14(19)13(10-11)22-23(7,8)17(4,5)6/h9,12-14,18-19H,10H2,1-8H3/t12-,13-,14-/m0/s1.
What are the key properties of tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate?
tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate has a molecular weight of 344.52 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 11078465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).