(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate

C7H7O4- — CID 45266758

IUPAC(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
SMILESO=C([O-])C1=CC=C[C@H](O)[C@H]1O
InChIInChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1
InChIKeyINCSWYKICIYAHB-WDSKDSINSA-M
MW155.13 g/mol
LogP-2.05
Rot. Bonds1

About (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate

(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 45266758) has the molecular formula C7H7O4- and a molecular weight of 155.13 g/mol. Its IUPAC name is (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
PubChem CID45266758
Molecular FormulaC7H7O4-
Molecular Weight155.13 g/mol
Exact Mass155.03
IUPAC Name(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
SMILESO=C([O-])C1=CC=C[C@H](O)[C@H]1O
InChIInChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1
InChIKeyINCSWYKICIYAHB-WDSKDSINSA-M
XLogP-2.05
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 5-2.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate (CID 45266758) is (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate is O=C([O-])C1=CC=C[C@H](O)[C@H]1O.
What is the InChIKey of (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is INCSWYKICIYAHB-WDSKDSINSA-M. The full InChI is InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1.
What are the key properties of (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 155.13 g/mol, XLogP of -2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 45266758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).