(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

C30H42N4O13 — CID 91114835

IUPAC(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
SMILESCC(=O)O[C@@H]1C(C)COC(COCCCN)[C@@H]1OC(C)=O.CC(=O)O[C@@H]1C(N=[N+]=[N-])[C@H](C(=O)O)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C16H17N3O7.C14H25NO6/c1-8(20)24-13-11(18-19-17)14(15(21)22)25-10-7-23-16(26-12(10)13)9-5-3-2-4-6-9;1-9-7-19-12(8-18-6-4-5-15)14(21-11(3)17)13(9)20-10(2)16/h2-6,10-14,16H,7H2,1H3,(H,21,22);9,12-14H,4-8,15H2,1-3H3/t10?,11?,12-,13+,14+,16?;9?,12?,13-,14+/m01/s1
InChIKeyVGXJBROSNRIHNU-RAQMJEPOSA-N
MW666.68 g/mol
LogP1.81
Rot. Bonds11

About (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

(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 (PubChem CID 91114835) has the molecular formula C30H42N4O13 and a molecular weight of 666.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91114835
Molecular FormulaC30H42N4O13
Molecular Weight666.68 g/mol
Exact Mass666.27
IUPAC Name(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
SMILESCC(=O)O[C@@H]1C(C)COC(COCCCN)[C@@H]1OC(C)=O.CC(=O)O[C@@H]1C(N=[N+]=[N-])[C@H](C(=O)O)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C16H17N3O7.C14H25NO6/c1-8(20)24-13-11(18-19-17)14(15(21)22)25-10-7-23-16(26-12(10)13)9-5-3-2-4-6-9;1-9-7-19-12(8-18-6-4-5-15)14(21-11(3)17)13(9)20-10(2)16/h2-6,10-14,16H,7H2,1H3,(H,21,22);9,12-14H,4-8,15H2,1-3H3/t10?,11?,12-,13+,14+,16?;9?,12?,13-,14+/m01/s1
InChIKeyVGXJBROSNRIHNU-RAQMJEPOSA-N
XLogP1.81
TPSA237.13 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
CID 58654849
[(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
[(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
[(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
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138516573
(2S,4aR,7R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156682889
[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-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 59664247
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-N-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 138516566
[(3S,4R)-4-acetyloxy-5-azido-3-(5-methyl-2-phenyl-1,3-dioxolan-4-yl)oxan-2-yl]methyl acetate
CID 123815554
methyl 2-[(2S,4aR,6R,7R,7aR)-7-azido-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]acetate
CID 139066671
methyl (6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 164848593
[(2R,4aR,6R,7R,8S,8aR)-8-acetyloxy-6-formyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11279979

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)O[C@@H]1C(C)COC(COCCCN)[C@@H]1OC(C)=O.CC(=O)O[C@@H]1C(N=[N+]=[N-])[C@H](C(=O)O)OC2COC(c3ccccc3)O[C@@H]21.
What is the InChIKey of (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?
The InChIKey is VGXJBROSNRIHNU-RAQMJEPOSA-N. The full InChI is InChI=1S/C16H17N3O7.C14H25NO6/c1-8(20)24-13-11(18-19-17)14(15(21)22)25-10-7-23-16(26-12(10)13)9-5-3-2-4-6-9;1-9-7-19-12(8-18-6-4-5-15)14(21-11(3)17)13(9)20-10(2)16/h2-6,10-14,16H,7H2,1H3,(H,21,22);9,12-14H,4-8,15H2,1-3H3/t10?,11?,12-,13+,14+,16?;9?,12?,13-,14+/m01/s1.
What are the key properties of (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?
(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 has a molecular weight of 666.68 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91114835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).