tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate

C33H32O8 — CID 102073667

IUPACtert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate
SMILESC=Cc1cccc(Cc2cc(OC(=O)OC(C)(C)C)c3c(c2OC(=O)OC(C)(C)C)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C33H32O8/c1-8-19-12-11-13-20(16-19)17-21-18-24(38-30(36)40-32(2,3)4)25-26(29(21)39-31(37)41-33(5,6)7)28(35)23-15-10-9-14-22(23)27(25)34/h8-16,18H,1,17H2,2-7H3
InChIKeyPOZPEKBXYYVDSB-UHFFFAOYSA-N
MW556.61 g/mol
LogP7.32
Rot. Bonds5

About tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate

tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate (PubChem CID 102073667) has the molecular formula C33H32O8 and a molecular weight of 556.61 g/mol. Its IUPAC name is tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate
PubChem CID102073667
Molecular FormulaC33H32O8
Molecular Weight556.61 g/mol
Exact Mass556.21
IUPAC Nametert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate
SMILESC=Cc1cccc(Cc2cc(OC(=O)OC(C)(C)C)c3c(c2OC(=O)OC(C)(C)C)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C33H32O8/c1-8-19-12-11-13-20(16-19)17-21-18-24(38-30(36)40-32(2,3)4)25-26(29(21)39-31(37)41-33(5,6)7)28(35)23-15-10-9-14-22(23)27(25)34/h8-16,18H,1,17H2,2-7H3
InChIKeyPOZPEKBXYYVDSB-UHFFFAOYSA-N
XLogP7.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid
CID 10385215
tert-butyl [1,5,8-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-2-yl] carbonate
CID 19982981
[2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate
CID 90784075
tert-butyl 4-[[2-(3-ethenylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 172648383
tert-butyl [(E)-2-(3-ethylphenyl)ethenyl] carbonate
CID 153320452
(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
CID 126660621
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl (3-ethenyl-5-iodophenyl) carbonate
CID 118268809
3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid
CID 170172833
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
(3-ethenylphenyl)methyl butanoate
CID 89419306
tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate
CID 163558307

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate?
The IUPAC name of tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate (CID 102073667) is tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate.
What is the SMILES notation for tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate?
The canonical SMILES for tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate is C=Cc1cccc(Cc2cc(OC(=O)OC(C)(C)C)c3c(c2OC(=O)OC(C)(C)C)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate?
The InChIKey is POZPEKBXYYVDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O8/c1-8-19-12-11-13-20(16-19)17-21-18-24(38-30(36)40-32(2,3)4)25-26(29(21)39-31(37)41-33(5,6)7)28(35)23-15-10-9-14-22(23)27(25)34/h8-16,18H,1,17H2,2-7H3.
What are the key properties of tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate?
tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate has a molecular weight of 556.61 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate is sourced from PubChem (CID 102073667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).