(1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol

C7H10O2 — CID 100921936

IUPAC(1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol
SMILES[2H][C@]1(O)C(C)=CC=C[C@H]1O
InChIInChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m1/s1/i7D
InChIKeyFTZZKLFGNQOODA-AMTGFEAGSA-N
MW127.16 g/mol
LogP0.22
Rot. Bonds

About (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol

(1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol (PubChem CID 100921936) has the molecular formula C7H10O2 and a molecular weight of 127.16 g/mol. Its IUPAC name is (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol
PubChem CID100921936
Molecular FormulaC7H10O2
Molecular Weight127.16 g/mol
Exact Mass127.07
IUPAC Name(1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol
SMILES[2H][C@]1(O)C(C)=CC=C[C@H]1O
InChIInChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m1/s1/i7D
InChIKeyFTZZKLFGNQOODA-AMTGFEAGSA-N
XLogP0.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol (CID 100921936) is (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol is [2H][C@]1(O)C(C)=CC=C[C@H]1O.
What is the InChIKey of (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is FTZZKLFGNQOODA-AMTGFEAGSA-N. The full InChI is InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m1/s1/i7D.
What are the key properties of (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol?
(1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 127.16 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-deuterio-6-methylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 100921936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).