methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate

C8H12O4 — CID 134890056

IUPACmethyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H](O)[C@H]1O
InChIInChI=1S/C8H12O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2,4-7,9-10H,3H2,1H3/t5-,6-,7-/m0/s1
InChIKeyGVLHCZWNMBKWTK-ACZMJKKPSA-N
MW172.18 g/mol
LogP-0.54
Rot. Bonds1

About methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate

methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate (PubChem CID 134890056) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate
PubChem CID134890056
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H](O)[C@H]1O
InChIInChI=1S/C8H12O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2,4-7,9-10H,3H2,1H3/t5-,6-,7-/m0/s1
InChIKeyGVLHCZWNMBKWTK-ACZMJKKPSA-N
XLogP-0.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate (CID 134890056) is methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=C[C@H](O)[C@H]1O.
What is the InChIKey of methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate?
The InChIKey is GVLHCZWNMBKWTK-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H12O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2,4-7,9-10H,3H2,1H3/t5-,6-,7-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate?
methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-5,6-dihydroxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134890056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).