benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol

C20H20O6 — CID 71406115

IUPACbenzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O[C@@H]1C=CC=C[C@@H]1O
InChIInChI=1S/2C7H6O2.C6H8O2/c2*8-7(9)6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8/h2*1-5H,(H,8,9);1-8H/t;;5-,6+
InChIKeySLXAXMOVPHRPEW-IALNUTJISA-N
MW356.37 g/mol
LogP2.60
Rot. Bonds2

About benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol

benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol (PubChem CID 71406115) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Namebenzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol
PubChem CID71406115
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namebenzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O[C@@H]1C=CC=C[C@@H]1O
InChIInChI=1S/2C7H6O2.C6H8O2/c2*8-7(9)6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8/h2*1-5H,(H,8,9);1-8H/t;;5-,6+
InChIKeySLXAXMOVPHRPEW-IALNUTJISA-N
XLogP2.60
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol (CID 71406115) is benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol is O=C(O)c1ccccc1.O=C(O)c1ccccc1.O[C@@H]1C=CC=C[C@@H]1O.
What is the InChIKey of benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol?
The InChIKey is SLXAXMOVPHRPEW-IALNUTJISA-N. The full InChI is InChI=1S/2C7H6O2.C6H8O2/c2*8-7(9)6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8/h2*1-5H,(H,8,9);1-8H/t;;5-,6+.
What are the key properties of benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol?
benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol has a molecular weight of 356.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 71406115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).