(3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C36H41N3O7 — CID 11319594

IUPAC(3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N=[N+]=[N-])[C@H]3OCc3ccccc3)CC=C[C@H]2O1
InChIInChI=1S/C36H41N3O7/c1-36(2)45-29-20-12-19-28(32(29)46-36)43-35-34(42-23-27-17-10-5-11-18-27)31(38-39-37)33(41-22-26-15-8-4-9-16-26)30(44-35)24-40-21-25-13-6-3-7-14-25/h3-18,20,28-35H,19,21-24H2,1-2H3/t28-,29+,30+,31-,32-,33+,34+,35-/m0/s1
InChIKeyFJJXKQQZOXTKSS-PRFQOCRPSA-N
MW627.74 g/mol
LogP6.64
Rot. Bonds13

About (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

(3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 11319594) has the molecular formula C36H41N3O7 and a molecular weight of 627.74 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID11319594
Molecular FormulaC36H41N3O7
Molecular Weight627.74 g/mol
Exact Mass627.29
IUPAC Name(3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N=[N+]=[N-])[C@H]3OCc3ccccc3)CC=C[C@H]2O1
InChIInChI=1S/C36H41N3O7/c1-36(2)45-29-20-12-19-28(32(29)46-36)43-35-34(42-23-27-17-10-5-11-18-27)31(38-39-37)33(41-22-26-15-8-4-9-16-26)30(44-35)24-40-21-25-13-6-3-7-14-25/h3-18,20,28-35H,19,21-24H2,1-2H3/t28-,29+,30+,31-,32-,33+,34+,35-/m0/s1
InChIKeyFJJXKQQZOXTKSS-PRFQOCRPSA-N
XLogP6.64
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 56.64
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene
CID 12016260
4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 3720438
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol
CID 58030359
(2R,3R,4S,5R,6R)-2-(azidomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-3-[(2S,3R,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxane
CID 156757120
[(3S,4S,6R)-6-[(3S,4R,6R)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 147830955
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
(3aS,4R,6S,7R,7aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 11766072
[(3S,4S,6S)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346545
[(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58030360

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 11319594) is (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1(C)O[C@H]2[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N=[N+]=[N-])[C@H]3OCc3ccccc3)CC=C[C@H]2O1.
What is the InChIKey of (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is FJJXKQQZOXTKSS-PRFQOCRPSA-N. The full InChI is InChI=1S/C36H41N3O7/c1-36(2)45-29-20-12-19-28(32(29)46-36)43-35-34(42-23-27-17-10-5-11-18-27)31(38-39-37)33(41-22-26-15-8-4-9-16-26)30(44-35)24-40-21-25-13-6-3-7-14-25/h3-18,20,28-35H,19,21-24H2,1-2H3/t28-,29+,30+,31-,32-,33+,34+,35-/m0/s1.
What are the key properties of (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 627.74 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 11319594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).