2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol

C29H56O2 — CID 123258751

IUPAC2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol
SMILESCC(C)(C)C1CCC(C2CC(C(C)(C)C)C(O)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O
InChIInChI=1S/C29H56O2/c1-26(2,3)20-14-13-18(15-21(24(20)30)27(4,5)6)19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h18-25,30-31H,13-17H2,1-12H3
InChIKeyOJTFGHYDHDWISA-UHFFFAOYSA-N
MW436.77 g/mol
LogP7.57
Rot. Bonds1

About 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol

2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol (PubChem CID 123258751) has the molecular formula C29H56O2 and a molecular weight of 436.77 g/mol. Its IUPAC name is 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol.

Molecular Properties

Compound Name2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol
PubChem CID123258751
Molecular FormulaC29H56O2
Molecular Weight436.77 g/mol
Exact Mass436.43
IUPAC Name2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol
SMILESCC(C)(C)C1CCC(C2CC(C(C)(C)C)C(O)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O
InChIInChI=1S/C29H56O2/c1-26(2,3)20-14-13-18(15-21(24(20)30)27(4,5)6)19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h18-25,30-31H,13-17H2,1-12H3
InChIKeyOJTFGHYDHDWISA-UHFFFAOYSA-N
XLogP7.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-ditert-butyl-4-(4-methylcyclohexyl)cyclohexan-1-ol;methane
CID 142421434
trans-(2R,6R)-2,6-ditert-butyl-4-methylcyclohexan-1-ol
CID 7037526
3-tert-butylcyclobutane-1,2-diol
CID 12791413
2-tert-butylbicyclo[3.2.1]octane
CID 21352041
4-tert-butyl-3-cyclopropylcyclohexan-1-amine
CID 165498686
(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(2R,3R)-3-tert-butylbicyclo[2.2.1]heptan-2-ol
CID 171582038
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
(2R)-2-tert-butylbicyclo[2.2.2]octane
CID 153289737
2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol
CID 140706127
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol?
The IUPAC name of 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol (CID 123258751) is 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol.
What is the SMILES notation for 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol?
The canonical SMILES for 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol is CC(C)(C)C1CCC(C2CC(C(C)(C)C)C(O)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O.
What is the InChIKey of 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol?
The InChIKey is OJTFGHYDHDWISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O2/c1-26(2,3)20-14-13-18(15-21(24(20)30)27(4,5)6)19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h18-25,30-31H,13-17H2,1-12H3.
What are the key properties of 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol?
2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol has a molecular weight of 436.77 g/mol, XLogP of 7.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol is sourced from PubChem (CID 123258751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).