methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate

C27H34O2 — CID 134955145

IUPACmethyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1C([C@@H](c2ccccc2)C(C)(C)C)=C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C27H34O2/c1-26(2,3)24(18-13-9-8-10-14-18)23-21(17-22(28)29-7)19-15-11-12-16-20(19)25(23)27(4,5)6/h8-16,21,24H,17H2,1-7H3/t21?,24-/m1/s1
InChIKeyYIINAPNXHJRKEM-MQNHUJCZSA-N
MW390.57 g/mol
LogP6.98
Rot. Bonds4

About methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate

methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate (PubChem CID 134955145) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate
PubChem CID134955145
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Namemethyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1C([C@@H](c2ccccc2)C(C)(C)C)=C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C27H34O2/c1-26(2,3)24(18-13-9-8-10-14-18)23-21(17-22(28)29-7)19-15-11-12-16-20(19)25(23)27(4,5)6/h8-16,21,24H,17H2,1-7H3/t21?,24-/m1/s1
InChIKeyYIINAPNXHJRKEM-MQNHUJCZSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate?
The IUPAC name of methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate (CID 134955145) is methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate?
The canonical SMILES for methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate is COC(=O)CC1C([C@@H](c2ccccc2)C(C)(C)C)=C(C(C)(C)C)c2ccccc21.
What is the InChIKey of methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate?
The InChIKey is YIINAPNXHJRKEM-MQNHUJCZSA-N. The full InChI is InChI=1S/C27H34O2/c1-26(2,3)24(18-13-9-8-10-14-18)23-21(17-22(28)29-7)19-15-11-12-16-20(19)25(23)27(4,5)6/h8-16,21,24H,17H2,1-7H3/t21?,24-/m1/s1.
What are the key properties of methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate?
methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate has a molecular weight of 390.57 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-tert-butyl-2-[(1R)-2,2-dimethyl-1-phenylpropyl]-1H-inden-1-yl]acetate is sourced from PubChem (CID 134955145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).