3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine

C30H32N2O7 — CID 134923903

IUPAC3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine
SMILESCC1(C)O[C@H]2OC(C3C([N+](=O)[O-])C(c4ccccc4)ON3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C30H32N2O7/c1-30(2)37-28-27(35-19-21-14-8-4-9-15-21)26(36-29(28)38-30)23-24(32(33)34)25(22-16-10-5-11-17-22)39-31(23)18-20-12-6-3-7-13-20/h3-17,23-29H,18-19H2,1-2H3/t23?,24?,25?,26?,27-,28+,29+/m0/s1
InChIKeyLSDCIYBUXAUXQK-SHTFMLHLSA-N
MW532.59 g/mol
LogP4.65
Rot. Bonds8

About 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine

3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine (PubChem CID 134923903) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine.

Molecular Properties

Compound Name3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine
PubChem CID134923903
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine
SMILESCC1(C)O[C@H]2OC(C3C([N+](=O)[O-])C(c4ccccc4)ON3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C30H32N2O7/c1-30(2)37-28-27(35-19-21-14-8-4-9-15-21)26(36-29(28)38-30)23-24(32(33)34)25(22-16-10-5-11-17-22)39-31(23)18-20-12-6-3-7-13-20/h3-17,23-29H,18-19H2,1-2H3/t23?,24?,25?,26?,27-,28+,29+/m0/s1
InChIKeyLSDCIYBUXAUXQK-SHTFMLHLSA-N
XLogP4.65
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine with MolForge

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Related Compounds

(3s,5s)-2-Benzyl-3-[(3ar,5r,6r,6ar)-6-(benzyloxy)-2,2-dimethyl-6-(trifluoromethyl)tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(bromomethyl)isoxazolidine
CID 145865638
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
5-(4-Chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine
CID 75032890
(2S,4R,6S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454936
(5S,6'R)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 134845332
2-benzyl-4-nitro-5-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 134925199
2-benzyl-5-(4-methoxyphenyl)-4-nitro-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 134925200
3-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine
CID 134925201
3-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine
CID 134925202
3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine
CID 134925752
(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 135009090
3-(6-Benzyloxy-2,2-dimethylperhydrofuro[2,3-d][1,3]dioxolan-5-yl)-5-(4-chlorophenyl)-4-nitro-2-phenyl-2,3,4,5-tetrahydroisoxazole
CID 139077447

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine?
The IUPAC name of 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine (CID 134923903) is 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine.
What is the SMILES notation for 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine?
The canonical SMILES for 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine is CC1(C)O[C@H]2OC(C3C([N+](=O)[O-])C(c4ccccc4)ON3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine?
The InChIKey is LSDCIYBUXAUXQK-SHTFMLHLSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-30(2)37-28-27(35-19-21-14-8-4-9-15-21)26(36-29(28)38-30)23-24(32(33)34)25(22-16-10-5-11-17-22)39-31(23)18-20-12-6-3-7-13-20/h3-17,23-29H,18-19H2,1-2H3/t23?,24?,25?,26?,27-,28+,29+/m0/s1.
What are the key properties of 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine?
3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine has a molecular weight of 532.59 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-4-nitro-5-phenyl-1,2-oxazolidine is sourced from PubChem (CID 134923903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).