(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate

C30H37NO12 — CID 90874155

IUPAC(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate
SMILESCCCCOc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OC(=O)C(NC(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C30H37NO12/c1-7-8-15-38-23-14-13-20(16-24(23)42-28(36)25(18(2)32)31-29(37)43-30(4,5)6)26(34)39-17-40-27(35)21-11-9-10-12-22(21)41-19(3)33/h9-14,16,18,25,32H,7-8,15,17H2,1-6H3,(H,31,37)
InChIKeyYEOISFILAKMQFC-UHFFFAOYSA-N
MW603.62 g/mol
LogP3.94
Rot. Bonds13

About (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate

(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate (PubChem CID 90874155) has the molecular formula C30H37NO12 and a molecular weight of 603.62 g/mol. Its IUPAC name is (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate.

Molecular Properties

Compound Name(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate
PubChem CID90874155
Molecular FormulaC30H37NO12
Molecular Weight603.62 g/mol
Exact Mass603.23
IUPAC Name(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate
SMILESCCCCOc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OC(=O)C(NC(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C30H37NO12/c1-7-8-15-38-23-14-13-20(16-24(23)42-28(36)25(18(2)32)31-29(37)43-30(4,5)6)26(34)39-17-40-27(35)21-11-9-10-12-22(21)41-19(3)33/h9-14,16,18,25,32H,7-8,15,17H2,1-6H3,(H,31,37)
InChIKeyYEOISFILAKMQFC-UHFFFAOYSA-N
XLogP3.94
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate
CID 90693700
(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate
CID 91011232
(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate
CID 91011231
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
tert-butyl 2-butoxybenzoate;methylcarbamic acid
CID 143334798
(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
CID 71733131
[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
CID 71171913
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
methanol;[4-(3-nitrosooxypropylsulfanyl)benzoyl]oxymethyl 2-acetyloxybenzoate
CID 143790884
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate
CID 126730774

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate?
The IUPAC name of (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate (CID 90874155) is (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate.
What is the SMILES notation for (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate?
The canonical SMILES for (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate is CCCCOc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OC(=O)C(NC(=O)OC(C)(C)C)C(C)O.
What is the InChIKey of (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate?
The InChIKey is YEOISFILAKMQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO12/c1-7-8-15-38-23-14-13-20(16-24(23)42-28(36)25(18(2)32)31-29(37)43-30(4,5)6)26(34)39-17-40-27(35)21-11-9-10-12-22(21)41-19(3)33/h9-14,16,18,25,32H,7-8,15,17H2,1-6H3,(H,31,37).
What are the key properties of (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate?
(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate has a molecular weight of 603.62 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate is sourced from PubChem (CID 90874155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).