(4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine

C15H27N3O6 — CID 11100041

IUPAC(4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
SMILESCOC[C@@H](C[C@H]1O[C@@H]2C(N=[N+]=[N-])OCO[C@@H]2[C@@H](OC)C1(C)C)OC
InChIInChI=1S/C15H27N3O6/c1-15(2)10(6-9(20-4)7-19-3)24-12-11(13(15)21-5)22-8-23-14(12)17-18-16/h9-14H,6-8H2,1-5H3/t9-,10-,11+,12+,13-,14?/m1/s1
InChIKeyAVBLYHSBYFDVOX-UDRYYEOVSA-N
MW345.40 g/mol
LogP1.86
Rot. Bonds7

About (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine

(4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine (PubChem CID 11100041) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
PubChem CID11100041
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name(4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
SMILESCOC[C@@H](C[C@H]1O[C@@H]2C(N=[N+]=[N-])OCO[C@@H]2[C@@H](OC)C1(C)C)OC
InChIInChI=1S/C15H27N3O6/c1-15(2)10(6-9(20-4)7-19-3)24-12-11(13(15)21-5)22-8-23-14(12)17-18-16/h9-14H,6-8H2,1-5H3/t9-,10-,11+,12+,13-,14?/m1/s1
InChIKeyAVBLYHSBYFDVOX-UDRYYEOVSA-N
XLogP1.86
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4R,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylic acid
CID 11048613
[(2R,3R,4S,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-4-methoxy-5,5-dimethyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10523583
[(2R,3R,4S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyl-3-triethylsilyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11027385
(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis(trimethylsilyloxy)propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-trimethylsilyloxyacetamide
CID 177466535
methyl (2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carboximidate
CID 101150229
(4aR,6R,8R,8aR)-6-[(2S)-2,3-dimethoxypropyl]-7,7-dimethyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol
CID 10761412
[(2S)-1-methoxy-3-[(2R,4R)-4-methoxy-3,3-dimethyl-6-trimethylsilyloxyoxan-2-yl]propan-2-yl]oxy-trimethylsilane
CID 90209273
(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 177497997
potassium (E,9R)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-4-enoate
CID 23683489
bis(1-chloro-2,3-dimethoxypropane);2-methyloxirane
CID 159808869
methyl (5R)-6-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxyhexanoate
CID 10257500
[(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate
CID 11337950

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine (CID 11100041) is (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine is COC[C@@H](C[C@H]1O[C@@H]2C(N=[N+]=[N-])OCO[C@@H]2[C@@H](OC)C1(C)C)OC.
What is the InChIKey of (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine?
The InChIKey is AVBLYHSBYFDVOX-UDRYYEOVSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-15(2)10(6-9(20-4)7-19-3)24-12-11(13(15)21-5)22-8-23-14(12)17-18-16/h9-14H,6-8H2,1-5H3/t9-,10-,11+,12+,13-,14?/m1/s1.
What are the key properties of (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine?
(4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine has a molecular weight of 345.40 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8S,8aR)-4-azido-6-[(2R)-2,3-dimethoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 11100041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).