(3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C32H37N3O7 — CID 59052652

IUPAC(3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCOc1ccc(COC[C@@H](OCc2ccccc2CN=[N+]=[N-])[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C32H37N3O7/c1-32(2)41-30-29(39-19-22-9-5-4-6-10-22)28(40-31(30)42-32)27(21-37-18-23-13-15-26(36-3)16-14-23)38-20-25-12-8-7-11-24(25)17-34-35-33/h4-16,27-31H,17-21H2,1-3H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyVEEYNTKIKCHHEC-PXPWAULYSA-N
MW575.66 g/mol
LogP6.07
Rot. Bonds14

About (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 59052652) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID59052652
Molecular FormulaC32H37N3O7
Molecular Weight575.66 g/mol
Exact Mass575.26
IUPAC Name(3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCOc1ccc(COC[C@@H](OCc2ccccc2CN=[N+]=[N-])[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C32H37N3O7/c1-32(2)41-30-29(39-19-22-9-5-4-6-10-22)28(40-31(30)42-32)27(21-37-18-23-13-15-26(36-3)16-14-23)38-20-25-12-8-7-11-24(25)17-34-35-33/h4-16,27-31H,17-21H2,1-3H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyVEEYNTKIKCHHEC-PXPWAULYSA-N
XLogP6.07
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(3aR,5R,6S,6aR)-5-[(1R)-1,2-bis[(4-methoxyphenyl)methoxy]ethyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 100990462
(3aR,5R,6S)-5-[(1R)-4-azido-1-phenylmethoxybutyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 155647498
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11590003
(1S,2R,6R,8R,9S)-8-[[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101025697
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanamine
CID 22815277
[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate
CID 11744381
[(2S)-2-[(3aR,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 124587561

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 59052652) is (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is COc1ccc(COC[C@@H](OCc2ccccc2CN=[N+]=[N-])[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is VEEYNTKIKCHHEC-PXPWAULYSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-32(2)41-30-29(39-19-22-9-5-4-6-10-22)28(40-31(30)42-32)27(21-37-18-23-13-15-26(36-3)16-14-23)38-20-25-12-8-7-11-24(25)17-34-35-33/h4-16,27-31H,17-21H2,1-3H3/t27-,28-,29+,30-,31-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 575.66 g/mol, XLogP of 6.07, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(1R)-1-[[2-(azidomethyl)phenyl]methoxy]-2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 59052652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).