2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol

C28H46O2 — CID 126481697

IUPAC2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol
SMILESCC(C)(C)C1(C(C)(C)C)CC=C(c2ccccc2)C(C(C)(C)C)(C(C)(C)C)C1(O)O
InChIInChI=1S/C28H46O2/c1-22(2,3)26(23(4,5)6)19-18-21(20-16-14-13-15-17-20)27(24(7,8)9,25(10,11)12)28(26,29)30/h13-18,29-30H,19H2,1-12H3
InChIKeyBFJBKIHLYDKSDC-UHFFFAOYSA-N
MW414.67 g/mol
LogP7.31
Rot. Bonds1

About 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol

2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol (PubChem CID 126481697) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol.

Molecular Properties

Compound Name2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol
PubChem CID126481697
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol
SMILESCC(C)(C)C1(C(C)(C)C)CC=C(c2ccccc2)C(C(C)(C)C)(C(C)(C)C)C1(O)O
InChIInChI=1S/C28H46O2/c1-22(2,3)26(23(4,5)6)19-18-21(20-16-14-13-15-17-20)27(24(7,8)9,25(10,11)12)28(26,29)30/h13-18,29-30H,19H2,1-12H3
InChIKeyBFJBKIHLYDKSDC-UHFFFAOYSA-N
XLogP7.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene
CID 11837589
4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid
CID 87565292
1-(methylamino)-2-phenylcyclohexa-2,4-dien-1-ol
CID 175545397
2-phenyl-1-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol
CID 175574219
1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69279440
4,4,6,6-tetrachloro-1-phenylcyclohexene
CID 53412432
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
6-phenylcyclohexa-3,5-diene-1,1,2-triol
CID 45092919
2-(1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl)phenol
CID 70208336
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
5,5-dimethoxy-4-phenylcyclohex-3-ene-1,1-diamine
CID 129319267

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol?
The IUPAC name of 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol (CID 126481697) is 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol.
What is the SMILES notation for 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol?
The canonical SMILES for 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol is CC(C)(C)C1(C(C)(C)C)CC=C(c2ccccc2)C(C(C)(C)C)(C(C)(C)C)C1(O)O.
What is the InChIKey of 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol?
The InChIKey is BFJBKIHLYDKSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2/c1-22(2,3)26(23(4,5)6)19-18-21(20-16-14-13-15-17-20)27(24(7,8)9,25(10,11)12)28(26,29)30/h13-18,29-30H,19H2,1-12H3.
What are the key properties of 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol?
2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol has a molecular weight of 414.67 g/mol, XLogP of 7.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetratert-butyl-3-phenylcyclohex-3-ene-1,1-diol is sourced from PubChem (CID 126481697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).