3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol

C18H16O3 — CID 70891965

IUPAC3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol
SMILESOc1cccc(-c2cccc(C3=C[C@H](O)CC=C3)c2)c1O
InChIInChI=1S/C18H16O3/c19-15-7-2-5-13(11-15)12-4-1-6-14(10-12)16-8-3-9-17(20)18(16)21/h1-6,8-11,15,19-21H,7H2/t15-/m1/s1
InChIKeyWYNFRCIFNZEYOE-OAHLLOKOSA-N
MW280.32 g/mol
LogP3.47
Rot. Bonds2

About 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol

3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol (PubChem CID 70891965) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol
PubChem CID70891965
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol
SMILESOc1cccc(-c2cccc(C3=C[C@H](O)CC=C3)c2)c1O
InChIInChI=1S/C18H16O3/c19-15-7-2-5-13(11-15)12-4-1-6-14(10-12)16-8-3-9-17(20)18(16)21/h1-6,8-11,15,19-21H,7H2/t15-/m1/s1
InChIKeyWYNFRCIFNZEYOE-OAHLLOKOSA-N
XLogP3.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol?
The IUPAC name of 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol (CID 70891965) is 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol?
The canonical SMILES for 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol is Oc1cccc(-c2cccc(C3=C[C@H](O)CC=C3)c2)c1O.
What is the InChIKey of 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol?
The InChIKey is WYNFRCIFNZEYOE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16O3/c19-15-7-2-5-13(11-15)12-4-1-6-14(10-12)16-8-3-9-17(20)18(16)21/h1-6,8-11,15,19-21H,7H2/t15-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol?
3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol has a molecular weight of 280.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-hydroxycyclohexa-1,5-dien-1-yl]phenyl]benzene-1,2-diol is sourced from PubChem (CID 70891965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).