[(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate

C20H25N3O7 — CID 123815554

IUPAC[(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OCC(N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1C1OC(c2ccccc2)OC1C
InChIInChI=1S/C20H25N3O7/c1-11-18(30-20(28-11)14-7-5-4-6-8-14)17-16(10-26-12(2)24)27-9-15(22-23-21)19(17)29-13(3)25/h4-8,11,15-20H,9-10H2,1-3H3/t11?,15?,16?,17-,18?,19-,20?/m0/s1
InChIKeyMPJWQKOQCJYQAC-GQSGHVAESA-N
MW419.43 g/mol
LogP2.68
Rot. Bonds6

About [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate

[(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate (PubChem CID 123815554) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate
PubChem CID123815554
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name[(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OCC(N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1C1OC(c2ccccc2)OC1C
InChIInChI=1S/C20H25N3O7/c1-11-18(30-20(28-11)14-7-5-4-6-8-14)17-16(10-26-12(2)24)27-9-15(22-23-21)19(17)29-13(3)25/h4-8,11,15-20H,9-10H2,1-3H3/t11?,15?,16?,17-,18?,19-,20?/m0/s1
InChIKeyMPJWQKOQCJYQAC-GQSGHVAESA-N
XLogP2.68
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.68
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'}

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Related Compounds

[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 54155498
[(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10897516
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate
CID 101357921
(6R,8R,8aR)-8-acetyloxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid;[(3R,4R)-3-acetyloxy-2-(3-aminopropoxymethyl)-5-methyloxan-4-yl] acetate
CID 91114835
[(2R,4aR,6R,7R,8S,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 125028382
[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 102182601
[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 10961745
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid
CID 86731914
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one
CID 11850624

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate (CID 123815554) is [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OCC(N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1C1OC(c2ccccc2)OC1C.
What is the InChIKey of [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate?
The InChIKey is MPJWQKOQCJYQAC-GQSGHVAESA-N. The full InChI is InChI=1S/C20H25N3O7/c1-11-18(30-20(28-11)14-7-5-4-6-8-14)17-16(10-26-12(2)24)27-9-15(22-23-21)19(17)29-13(3)25/h4-8,11,15-20H,9-10H2,1-3H3/t11?,15?,16?,17-,18?,19-,20?/m0/s1.
What are the key properties of [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate?
[(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate has a molecular weight of 419.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 123815554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).