[3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate

C23H32N4O8 — CID 91466786

IUPAC[3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate
SMILESCOc1ccccc1CC1=NN(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2C)NN1C
InChIInChI=1S/C23H32N4O8/c1-13-21(33-15(3)29)22(34-16(4)30)19(12-32-14(2)28)35-23(13)27-24-20(26(5)25-27)11-17-9-7-8-10-18(17)31-6/h7-10,13,19,21-23,25H,11-12H2,1-6H3
InChIKeyUFVNVJCTKMHGNW-UHFFFAOYSA-N
MW492.53 g/mol
LogP1.01
Rot. Bonds8

About [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate (PubChem CID 91466786) has the molecular formula C23H32N4O8 and a molecular weight of 492.53 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate
PubChem CID91466786
Molecular FormulaC23H32N4O8
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name[3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate
SMILESCOc1ccccc1CC1=NN(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2C)NN1C
InChIInChI=1S/C23H32N4O8/c1-13-21(33-15(3)29)22(34-16(4)30)19(12-32-14(2)28)35-23(13)27-24-20(26(5)25-27)11-17-9-7-8-10-18(17)31-6/h7-10,13,19,21-23,25H,11-12H2,1-6H3
InChIKeyUFVNVJCTKMHGNW-UHFFFAOYSA-N
XLogP1.01
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-3-phenyl-6-sulfanylidene-1,2,4-triazin-1-yl]oxan-2-yl]methyl acetate
CID 94844012
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 166998011
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391
[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
CID 98213787
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
CID 125028802
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate (CID 91466786) is [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate is COc1ccccc1CC1=NN(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2C)NN1C.
What is the InChIKey of [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate?
The InChIKey is UFVNVJCTKMHGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O8/c1-13-21(33-15(3)29)22(34-16(4)30)19(12-32-14(2)28)35-23(13)27-24-20(26(5)25-27)11-17-9-7-8-10-18(17)31-6/h7-10,13,19,21-23,25H,11-12H2,1-6H3.
What are the key properties of [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate has a molecular weight of 492.53 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-1-methyl-2H-tetrazol-3-yl]-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 91466786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).