(2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate

C30H40O3 — CID 14532284

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate
SMILESCCCC[C@H]1C=Cc2ccccc2[C@H]1C(=O)Oc1c(C(C)(C)C)cc(OC)cc1C(C)(C)C
InChIInChI=1S/C30H40O3/c1-9-10-13-21-17-16-20-14-11-12-15-23(20)26(21)28(31)33-27-24(29(2,3)4)18-22(32-8)19-25(27)30(5,6)7/h11-12,14-19,21,26H,9-10,13H2,1-8H3/t21-,26-/m0/s1
InChIKeyMNAQXANYAAQZRO-LVXARBLLSA-N
MW448.65 g/mol
LogP7.81
Rot. Bonds6

About (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate

(2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate (PubChem CID 14532284) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate
PubChem CID14532284
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate
SMILESCCCC[C@H]1C=Cc2ccccc2[C@H]1C(=O)Oc1c(C(C)(C)C)cc(OC)cc1C(C)(C)C
InChIInChI=1S/C30H40O3/c1-9-10-13-21-17-16-20-14-11-12-15-23(20)26(21)28(31)33-27-24(29(2,3)4)18-22(32-8)19-25(27)30(5,6)7/h11-12,14-19,21,26H,9-10,13H2,1-8H3/t21-,26-/m0/s1
InChIKeyMNAQXANYAAQZRO-LVXARBLLSA-N
XLogP7.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate (CID 14532284) is (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate is CCCC[C@H]1C=Cc2ccccc2[C@H]1C(=O)Oc1c(C(C)(C)C)cc(OC)cc1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate?
The InChIKey is MNAQXANYAAQZRO-LVXARBLLSA-N. The full InChI is InChI=1S/C30H40O3/c1-9-10-13-21-17-16-20-14-11-12-15-23(20)26(21)28(31)33-27-24(29(2,3)4)18-22(32-8)19-25(27)30(5,6)7/h11-12,14-19,21,26H,9-10,13H2,1-8H3/t21-,26-/m0/s1.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate?
(2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate has a molecular weight of 448.65 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) (1S,2S)-2-butyl-1,2-dihydronaphthalene-1-carboxylate is sourced from PubChem (CID 14532284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).