ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate

C9H14O5 — CID 101471036

IUPACethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C9H14O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3,6-8,10-12H,2,4H2,1H3/t6-,7+,8+/m0/s1
InChIKeyZZJSUXLVNPETPK-XLPZGREQSA-N
MW202.21 g/mol
LogP-1.04
Rot. Bonds2

About ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate

ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate (PubChem CID 101471036) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
PubChem CID101471036
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nameethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C9H14O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3,6-8,10-12H,2,4H2,1H3/t6-,7+,8+/m0/s1
InChIKeyZZJSUXLVNPETPK-XLPZGREQSA-N
XLogP-1.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
(2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 166957556
ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol
CID 142619303
ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 11694013
ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 62706913
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate
CID 59146587
ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 130127330
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate (CID 101471036) is ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The InChIKey is ZZJSUXLVNPETPK-XLPZGREQSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3,6-8,10-12H,2,4H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate has a molecular weight of 202.21 g/mol, XLogP of -1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 101471036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).