(1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol

C10H16O2 — CID 101496075

IUPAC(1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol
SMILESCC(C)(C)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,8-9,11-12H,1-3H3/t8-,9+/m0/s1
InChIKeyXVXSOKQNJDHLEB-DTWKUNHWSA-N
MW168.24 g/mol
LogP1.25
Rot. Bonds

About (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol (PubChem CID 101496075) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol
PubChem CID101496075
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol
SMILESCC(C)(C)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,8-9,11-12H,1-3H3/t8-,9+/m0/s1
InChIKeyXVXSOKQNJDHLEB-DTWKUNHWSA-N
XLogP1.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Cyclohexadiene-1,2-diol, 3-methyl-, cis-
CID 440399
(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol
CID 14409074
All-trans-4-hydroxyretinol
CID 6080476
3-Hydroxy-beta-ionol
CID 14565843
cis-5,6-Dihydro-5,6-dihydroxy-carotene
CID 53477757
(1R,2R,6S)-3-methyl-6-(1-methylethenyl)cyclohex-3-ene-1,2-diol
CID 53257409
Myxol (II)
CID 139291909
Myxol
CID 16061290
4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol
CID 5352752
3',4'-Didehydro-1',2'-dihydro-beta,psi-carotene-3,1',2'-triol
CID 44237363
cis-1,2-Dihydro-3-ethylcatechol
CID 441155
Retin-3,15-diol
CID 6505649

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol (CID 101496075) is (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol is CC(C)(C)C1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is XVXSOKQNJDHLEB-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,8-9,11-12H,1-3H3/t8-,9+/m0/s1.
What are the key properties of (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 168.24 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 101496075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).