tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate

C29H32O6 — CID 148567465

IUPACtert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate
SMILESCC1=C(CCCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H32O6/c1-18-23(27(33)25-10-6-5-9-24(25)26(18)32)11-7-8-22(31)17-20(28(34)35-29(2,3)4)16-19-12-14-21(30)15-13-19/h5-6,9-10,12-15,20,30H,7-8,11,16-17H2,1-4H3/t20-/m1/s1
InChIKeyMWFBUBLLSXCGIO-HXUWFJFHSA-N
MW476.57 g/mol
LogP5.42
Rot. Bonds9

About tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate

tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate (PubChem CID 148567465) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate
PubChem CID148567465
Molecular FormulaC29H32O6
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Nametert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate
SMILESCC1=C(CCCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H32O6/c1-18-23(27(33)25-10-6-5-9-24(25)26(18)32)11-7-8-22(31)17-20(28(34)35-29(2,3)4)16-19-12-14-21(30)15-13-19/h5-6,9-10,12-15,20,30H,7-8,11,16-17H2,1-4H3/t20-/m1/s1
InChIKeyMWFBUBLLSXCGIO-HXUWFJFHSA-N
XLogP5.42
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate with MolForge

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Related Compounds

(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
CID 149290429
tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
CID 146503537
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
CID 10979501
8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate
CID 159950148
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate
CID 160747680
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate?
The IUPAC name of tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate (CID 148567465) is tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate?
The canonical SMILES for tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate is CC1=C(CCCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate?
The InChIKey is MWFBUBLLSXCGIO-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32O6/c1-18-23(27(33)25-10-6-5-9-24(25)26(18)32)11-7-8-22(31)17-20(28(34)35-29(2,3)4)16-19-12-14-21(30)15-13-19/h5-6,9-10,12-15,20,30H,7-8,11,16-17H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate?
tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate has a molecular weight of 476.57 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate is sourced from PubChem (CID 148567465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).