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

C31H38N4O5S — CID 177498294

IUPAC5-[[(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
SMILESC=CC[C@]1(COCc2ccccc2)CCC([C@@H]2COC(C)(C)O2)=C(C)[C@@H]1CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C31H38N4O5S/c1-5-17-31(22-38-19-24-12-8-6-9-13-24)18-16-26(28-20-39-30(3,4)40-28)23(2)27(31)21-41(36,37)29-32-33-34-35(29)25-14-10-7-11-15-25/h5-15,27-28H,1,16-22H2,2-4H3/t27-,28-,31+/m0/s1
InChIKeyAXOIXEGKRIEBJS-WAKHXKBOSA-N
MW578.74 g/mol
LogP5.09
Rot. Bonds11

About 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

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 (PubChem CID 177498294) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID177498294
Molecular FormulaC31H38N4O5S
Molecular Weight578.74 g/mol
Exact Mass578.26
IUPAC Name5-[[(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
SMILESC=CC[C@]1(COCc2ccccc2)CCC([C@@H]2COC(C)(C)O2)=C(C)[C@@H]1CS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C31H38N4O5S/c1-5-17-31(22-38-19-24-12-8-6-9-13-24)18-16-26(28-20-39-30(3,4)40-28)23(2)27(31)21-41(36,37)29-32-33-34-35(29)25-14-10-7-11-15-25/h5-15,27-28H,1,16-22H2,2-4H3/t27-,28-,31+/m0/s1
InChIKeyAXOIXEGKRIEBJS-WAKHXKBOSA-N
XLogP5.09
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-2,3-dimethyl-4-phenylbutanoate
CID 86762033
5-[(2S)-2-methylbutyl]sulfonyl-1-phenyltetrazole
CID 10707883
5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole
CID 46869109
benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate
CID 54377575
[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
CID 25228063
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
5-[2-(4-fluorophenyl)ethylsulfonyl]-1-phenyltetrazole
CID 56965739
(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 11970175
(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@]1(COCc2ccccc2)CCC([C@@H]2COC(C)(C)O2)=C(C)[C@@H]1CS(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is AXOIXEGKRIEBJS-WAKHXKBOSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-5-17-31(22-38-19-24-12-8-6-9-13-24)18-16-26(28-20-39-30(3,4)40-28)23(2)27(31)21-41(36,37)29-32-33-34-35(29)25-14-10-7-11-15-25/h5-15,27-28H,1,16-22H2,2-4H3/t27-,28-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.74 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177498294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).