(1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol

C9H12O2 — CID 102350797

IUPAC(1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol
SMILESC=CC1=CC(C)=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O2/c1-3-7-4-6(2)5-8(10)9(7)11/h3-5,8-11H,1H2,2H3/t8-,9+/m0/s1
InChIKeyFOWZGBZJBKISTG-DTWKUNHWSA-N
MW152.19 g/mol
LogP0.78
Rot. Bonds1

About (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol (PubChem CID 102350797) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol
PubChem CID102350797
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol
SMILESC=CC1=CC(C)=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O2/c1-3-7-4-6(2)5-8(10)9(7)11/h3-5,8-11H,1H2,2H3/t8-,9+/m0/s1
InChIKeyFOWZGBZJBKISTG-DTWKUNHWSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-Dimethylocta-1,5,7-trien-3-ol
CID 5362854
Ipsdienol
CID 92301
Cis-1,2-dihydrocatechol
CID 176951
2-Methyl-6-methylene-2,7-octadien-4-ol
CID 85734
5,6-Dihydroxycyclohexa-1,3-diene
CID 418
(4R)-2-methyl-6-methylideneocta-2,7-dien-4-ol
CID 181296
(1R,2R)-cyclohexa-3,5-diene-1,2-diol
CID 149186
3,5-Cyclohexadiene-1,2-diol, 3-methyl-, cis-
CID 440399
5,7,11-Tridecatriene-3,4-diol, 3,8,12-trimethyl-
CID 6437622
(1S,2S)-cyclohexa-3,5-diene-1,2-diol
CID 152287
Aspinotriol B
CID 24763080
2,6-Dimethyl-1,5,7-octatrien-3-ol
CID 119847

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol (CID 102350797) is (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol is C=CC1=CC(C)=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is FOWZGBZJBKISTG-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-7-4-6(2)5-8(10)9(7)11/h3-5,8-11H,1H2,2H3/t8-,9+/m0/s1.
What are the key properties of (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 152.19 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-ethenyl-5-methylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 102350797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).