tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate

C21H24O6 — CID 11773156

IUPACtert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)CC(O)C1=C(COCc2ccccc2)C(=O)C=CC1=O
InChIInChI=1S/C21H24O6/c1-21(2,3)27-19(25)11-18(24)20-15(16(22)9-10-17(20)23)13-26-12-14-7-5-4-6-8-14/h4-10,18,24H,11-13H2,1-3H3
InChIKeyDQMIKNFMRKCMOD-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.30
Rot. Bonds7

About tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate

tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate (PubChem CID 11773156) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate
PubChem CID11773156
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Nametert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)CC(O)C1=C(COCc2ccccc2)C(=O)C=CC1=O
InChIInChI=1S/C21H24O6/c1-21(2,3)27-19(25)11-18(24)20-15(16(22)9-10-17(20)23)13-26-12-14-7-5-4-6-8-14/h4-10,18,24H,11-13H2,1-3H3
InChIKeyDQMIKNFMRKCMOD-UHFFFAOYSA-N
XLogP2.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate
CID 10870620
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate
CID 134997296
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate?
The IUPAC name of tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate (CID 11773156) is tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate is CC(C)(C)OC(=O)CC(O)C1=C(COCc2ccccc2)C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate?
The InChIKey is DQMIKNFMRKCMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-21(2,3)27-19(25)11-18(24)20-15(16(22)9-10-17(20)23)13-26-12-14-7-5-4-6-8-14/h4-10,18,24H,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate?
tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate has a molecular weight of 372.42 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate is sourced from PubChem (CID 11773156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).