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

C18H22N4O5S — CID 46854168

IUPAC5-[[(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
SMILESC[C@@H]1O[C@H](CS(=O)(=O)c2nnnn2-c2ccccc2)[C@H]2OC3(CCCC3)O[C@H]21
InChIInChI=1S/C18H22N4O5S/c1-12-15-16(27-18(26-15)9-5-6-10-18)14(25-12)11-28(23,24)17-19-20-21-22(17)13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3/t12-,14+,15-,16+/m0/s1
InChIKeyXNJBMGMLAJQIPG-DRPJVOAASA-N
MW406.46 g/mol
LogP1.28
Rot. Bonds4

About 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

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 (PubChem CID 46854168) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID46854168
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name5-[[(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
SMILESC[C@@H]1O[C@H](CS(=O)(=O)c2nnnn2-c2ccccc2)[C@H]2OC3(CCCC3)O[C@H]21
InChIInChI=1S/C18H22N4O5S/c1-12-15-16(27-18(26-15)9-5-6-10-18)14(25-12)11-28(23,24)17-19-20-21-22(17)13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3/t12-,14+,15-,16+/m0/s1
InChIKeyXNJBMGMLAJQIPG-DRPJVOAASA-N
XLogP1.28
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
CID 25228063
5-[(2S)-2-methylbutyl]sulfonyl-1-phenyltetrazole
CID 10707883
5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole
CID 46869109
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate
CID 86762033
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
CID 50992481
3-(1-phenyltetrazol-5-yl)sulfonylpropanenitrile
CID 3242053
2-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]pyrrolidine-1-carboxamide
CID 162445787
[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
CID 71475268
5-[[(1S,6R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-6-(phenylmethoxymethyl)-6-prop-2-enylcyclohex-2-en-1-yl]methylsulfonyl]-1-phenyltetrazole
CID 177498294
5-(3-nitropropylsulfonyl)-1-phenyltetrazole
CID 72722820

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1O[C@H](CS(=O)(=O)c2nnnn2-c2ccccc2)[C@H]2OC3(CCCC3)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is XNJBMGMLAJQIPG-DRPJVOAASA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-12-15-16(27-18(26-15)9-5-6-10-18)14(25-12)11-28(23,24)17-19-20-21-22(17)13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3/t12-,14+,15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 406.46 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46854168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).