(2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate

C32H38O3 — CID 10528362

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)[C@@H]2c3ccccc3CC[C@H]2c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C32H38O3/c1-31(2,3)26-19-23(34-7)20-27(32(4,5)6)29(26)35-30(33)28-24-16-12-11-15-22(24)17-18-25(28)21-13-9-8-10-14-21/h8-16,19-20,25,28H,17-18H2,1-7H3/t25-,28+/m0/s1
InChIKeyYKHZZVKZLOACRP-LBNVMWSVSA-N
MW470.65 g/mol
LogP7.71
Rot. Bonds4

About (2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate

(2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 10528362) has the molecular formula C32H38O3 and a molecular weight of 470.65 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate
PubChem CID10528362
Molecular FormulaC32H38O3
Molecular Weight470.65 g/mol
Exact Mass470.28
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)[C@@H]2c3ccccc3CC[C@H]2c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C32H38O3/c1-31(2,3)26-19-23(34-7)20-27(32(4,5)6)29(26)35-30(33)28-24-16-12-11-15-22(24)17-18-25(28)21-13-9-8-10-14-21/h8-16,19-20,25,28H,17-18H2,1-7H3/t25-,28+/m0/s1
InChIKeyYKHZZVKZLOACRP-LBNVMWSVSA-N
XLogP7.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methoxyphenyl) 1-butyl-1,4-dihydronaphthalene-2-carboxylate
CID 14532294
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
(1S,2R)-2-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 10587055
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
2,3-dihydro-1H-inden-1-yl-(4-methoxyphenyl)methanone
CID 12045348
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate
CID 10983310
3-[(1S,2S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,1-diphenylurea
CID 22853553
(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate
CID 11068511
(2,6-ditert-butyl-4-methylphenyl) 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075000
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10881194
ethyl (1R,2R)-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10542989

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 10528362) is (2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate is COc1cc(C(C)(C)C)c(OC(=O)[C@@H]2c3ccccc3CC[C@H]2c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The InChIKey is YKHZZVKZLOACRP-LBNVMWSVSA-N. The full InChI is InChI=1S/C32H38O3/c1-31(2,3)26-19-23(34-7)20-27(32(4,5)6)29(26)35-30(33)28-24-16-12-11-15-22(24)17-18-25(28)21-13-9-8-10-14-21/h8-16,19-20,25,28H,17-18H2,1-7H3/t25-,28+/m0/s1.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
(2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 470.65 g/mol, XLogP of 7.71, 4 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,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10528362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).