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

C8H12O5 — CID 10899392

IUPACmethyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2,5-7,9-11H,3H2,1H3/t5-,6+,7-/m1/s1
InChIKeyLSNUUAUXWJZSFD-DSYKOEDSSA-N
MW188.18 g/mol
LogP-1.43
Rot. Bonds1

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

methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate (PubChem CID 10899392) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate
PubChem CID10899392
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2,5-7,9-11H,3H2,1H3/t5-,6+,7-/m1/s1
InChIKeyLSNUUAUXWJZSFD-DSYKOEDSSA-N
XLogP-1.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate (CID 10899392) is methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The InChIKey is LSNUUAUXWJZSFD-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2,5-7,9-11H,3H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate?
methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate has a molecular weight of 188.18 g/mol, XLogP of -1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5S)-3,4,5-trihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 10899392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).