2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate

C26H31N4O6S- — CID 86762033

IUPAC2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate
SMILESCC(Cc1ccccc1)C(C)(C(=O)[O-])[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C26H32N4O6S/c1-18(15-19-11-7-5-8-12-19)26(4,23(31)32)22-16-21(35-25(2,3)36-22)17-37(33,34)24-27-28-29-30(24)20-13-9-6-10-14-20/h5-14,18,21-22H,15-17H2,1-4H3,(H,31,32)/p-1/t18?,21-,22+,26?/m0/s1
InChIKeyFULYFUQYZMRBNN-HSBSMJESSA-M
MW527.62 g/mol
LogP1.98
Rot. Bonds9

About 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate

2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate (PubChem CID 86762033) has the molecular formula C26H31N4O6S- and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate.

Molecular Properties

Compound Name2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate
PubChem CID86762033
Molecular FormulaC26H31N4O6S-
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate
SMILESCC(Cc1ccccc1)C(C)(C(=O)[O-])[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C26H32N4O6S/c1-18(15-19-11-7-5-8-12-19)26(4,23(31)32)22-16-21(35-25(2,3)36-22)17-37(33,34)24-27-28-29-30(24)20-13-9-6-10-14-20/h5-14,18,21-22H,15-17H2,1-4H3,(H,31,32)/p-1/t18?,21-,22+,26?/m0/s1
InChIKeyFULYFUQYZMRBNN-HSBSMJESSA-M
XLogP1.98
TPSA136.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70566042
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 56602336
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 91469068
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
CID 50992481
5-[[(3aS,4S,6S,6aS)-6-methylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]methylsulfonyl]-1-phenyltetrazole
CID 46854168
[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
CID 71475268
2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70557364
5-[(2S)-2-methylbutyl]sulfonyl-1-phenyltetrazole
CID 10707883
2-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]pyrrolidine-1-carboxamide
CID 162445787
[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
CID 25228063
tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate
CID 54752705
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate?
The IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate (CID 86762033) is 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate.
What is the SMILES notation for 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate?
The canonical SMILES for 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate is CC(Cc1ccccc1)C(C)(C(=O)[O-])[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate?
The InChIKey is FULYFUQYZMRBNN-HSBSMJESSA-M. The full InChI is InChI=1S/C26H32N4O6S/c1-18(15-19-11-7-5-8-12-19)26(4,23(31)32)22-16-21(35-25(2,3)36-22)17-37(33,34)24-27-28-29-30(24)20-13-9-6-10-14-20/h5-14,18,21-22H,15-17H2,1-4H3,(H,31,32)/p-1/t18?,21-,22+,26?/m0/s1.
What are the key properties of 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate?
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate has a molecular weight of 527.62 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 86762033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).