(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

C26H33N3O6 — CID 155647498

IUPAC(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
SMILESCOc1ccc(CO[C@@H]2C3OC(C)(C)O[C@H]3O[C@@H]2[C@@H](CCCN=[N+]=[N-])OCc2ccccc2)cc1
InChIInChI=1S/C26H33N3O6/c1-26(2)34-24-23(32-17-19-11-13-20(30-3)14-12-19)22(33-25(24)35-26)21(10-7-15-28-29-27)31-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21-25H,7,10,15-17H2,1-3H3/t21-,22-,23+,24?,25-/m1/s1
InChIKeyWVASKPDOTPEVSL-FCQNWVOVSA-N
MW483.57 g/mol
LogP5.13
Rot. Bonds12

About (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

(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 (PubChem CID 155647498) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155647498
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name(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
SMILESCOc1ccc(CO[C@@H]2C3OC(C)(C)O[C@H]3O[C@@H]2[C@@H](CCCN=[N+]=[N-])OCc2ccccc2)cc1
InChIInChI=1S/C26H33N3O6/c1-26(2)34-24-23(32-17-19-11-13-20(30-3)14-12-19)22(33-25(24)35-26)21(10-7-15-28-29-27)31-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21-25H,7,10,15-17H2,1-3H3/t21-,22-,23+,24?,25-/m1/s1
InChIKeyWVASKPDOTPEVSL-FCQNWVOVSA-N
XLogP5.13
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
[(2R,3R,4R,5R)-2-acetyl-5-(4-azido-1-phenylmethoxybutyl)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]oxolan-3-yl] acetate
CID 151523595
(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
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
[(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
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 134930827
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CO[C@@H]2C3OC(C)(C)O[C@H]3O[C@@H]2[C@@H](CCCN=[N+]=[N-])OCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is WVASKPDOTPEVSL-FCQNWVOVSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-26(2)34-24-23(32-17-19-11-13-20(30-3)14-12-19)22(33-25(24)35-26)21(10-7-15-28-29-27)31-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,21-25H,7,10,15-17H2,1-3H3/t21-,22-,23+,24?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.57 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155647498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).