(2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate

C25H38O2 — CID 78464634

IUPAC(2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OC(=O)C2CC23CCC3)c(C(C)(C)C)c1
InChIInChI=1S/C25H38O2/c1-22(2,3)16-13-17(23(4,5)6)20(18(14-16)24(7,8)9)27-21(26)19-15-25(19)11-10-12-25/h13-14,19H,10-12,15H2,1-9H3
InChIKeyVVRAXFBEBOXDEW-UHFFFAOYSA-N
MW370.58 g/mol
LogP6.67
Rot. Bonds2

About (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate

(2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate (PubChem CID 78464634) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate.

Molecular Properties

Compound Name(2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate
PubChem CID78464634
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OC(=O)C2CC23CCC3)c(C(C)(C)C)c1
InChIInChI=1S/C25H38O2/c1-22(2,3)16-13-17(23(4,5)6)20(18(14-16)24(7,8)9)27-21(26)19-15-25(19)11-10-12-25/h13-14,19H,10-12,15H2,1-9H3
InChIKeyVVRAXFBEBOXDEW-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate?
The IUPAC name of (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate (CID 78464634) is (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate.
What is the SMILES notation for (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate?
The canonical SMILES for (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate is CC(C)(C)c1cc(C(C)(C)C)c(OC(=O)C2CC23CCC3)c(C(C)(C)C)c1.
What is the InChIKey of (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate?
The InChIKey is VVRAXFBEBOXDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-22(2,3)16-13-17(23(4,5)6)20(18(14-16)24(7,8)9)27-21(26)19-15-25(19)11-10-12-25/h13-14,19H,10-12,15H2,1-9H3.
What are the key properties of (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate?
(2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate has a molecular weight of 370.58 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate is sourced from PubChem (CID 78464634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).