[3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate

C22H26N4O10 — CID 44816687

IUPAC[3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2nnc(Cc3ccc(O)cc3)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H26N4O10/c1-11(27)32-10-17-19(33-12(2)28)20(34-13(3)29)21(35-14(4)30)22(36-17)26-24-18(23-25-26)9-15-5-7-16(31)8-6-15/h5-8,17,19-22,31H,9-10H2,1-4H3
InChIKeyNULXEIBBPWWXKC-UHFFFAOYSA-N
MW506.47 g/mol
LogP0.23
Rot. Bonds8

About [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate (PubChem CID 44816687) has the molecular formula C22H26N4O10 and a molecular weight of 506.47 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
PubChem CID44816687
Molecular FormulaC22H26N4O10
Molecular Weight506.47 g/mol
Exact Mass506.16
IUPAC Name[3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2nnc(Cc3ccc(O)cc3)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H26N4O10/c1-11(27)32-10-17-19(33-12(2)28)20(34-13(3)29)21(35-14(4)30)22(36-17)26-24-18(23-25-26)9-15-5-7-16(31)8-6-15/h5-8,17,19-22,31H,9-10H2,1-4H3
InChIKeyNULXEIBBPWWXKC-UHFFFAOYSA-N
XLogP0.23
TPSA178.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44816343
[3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44817201
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91306675
[2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91324370
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102102102
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate
CID 141224179
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102170171
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-[[3-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-2,2-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]oxolan-2-yl]methyl acetate
CID 155525034
[3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate
CID 4979471
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate (CID 44816687) is [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2nnc(Cc3ccc(O)cc3)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?
The InChIKey is NULXEIBBPWWXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O10/c1-11(27)32-10-17-19(33-12(2)28)20(34-13(3)29)21(35-14(4)30)22(36-17)26-24-18(23-25-26)9-15-5-7-16(31)8-6-15/h5-8,17,19-22,31H,9-10H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate has a molecular weight of 506.47 g/mol, XLogP of 0.23, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 44816687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).