5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol

C28H32O3 — CID 151940176

IUPAC5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol
SMILESCC(C)C1CCC(O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)(O)C1
InChIInChI=1S/C28H32O3/c1-21(2)22-18-19-26(29,27(30,31)20-22)28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22,29-31H,18-20H2,1-2H3
InChIKeyTUMJYQZANJMKGU-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.89
Rot. Bonds5

About 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol

5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol (PubChem CID 151940176) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol.

Molecular Properties

Compound Name5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol
PubChem CID151940176
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol
SMILESCC(C)C1CCC(O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)(O)C1
InChIInChI=1S/C28H32O3/c1-21(2)22-18-19-26(29,27(30,31)20-22)28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22,29-31H,18-20H2,1-2H3
InChIKeyTUMJYQZANJMKGU-UHFFFAOYSA-N
XLogP4.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol?
The IUPAC name of 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol (CID 151940176) is 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol.
What is the SMILES notation for 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol?
The canonical SMILES for 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol is CC(C)C1CCC(O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)(O)C1.
What is the InChIKey of 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol?
The InChIKey is TUMJYQZANJMKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-21(2)22-18-19-26(29,27(30,31)20-22)28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22,29-31H,18-20H2,1-2H3.
What are the key properties of 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol?
5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol has a molecular weight of 416.56 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-tritylcyclohexane-1,1,2-triol is sourced from PubChem (CID 151940176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).