[(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate

C10H13N3O5 — CID 11470830

IUPAC[(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate
SMILESCC1(C)OC[C@H]2OC=C[C@H](OC(=O)N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C10H13N3O5/c1-10(2)16-5-7-8(18-10)6(3-4-15-7)17-9(14)12-13-11/h3-4,6-8H,5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyPJLDBGPKQCWMPO-RNJXMRFFSA-N
MW255.23 g/mol
LogP1.87
Rot. Bonds1

About [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate

[(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate (PubChem CID 11470830) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate.

Molecular Properties

Compound Name[(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate
PubChem CID11470830
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name[(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate
SMILESCC1(C)OC[C@H]2OC=C[C@H](OC(=O)N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C10H13N3O5/c1-10(2)16-5-7-8(18-10)6(3-4-15-7)17-9(14)12-13-11/h3-4,6-8H,5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyPJLDBGPKQCWMPO-RNJXMRFFSA-N
XLogP1.87
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 14332317
[(4aR,8R,8aR)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tri(propan-2-yl)silane
CID 11462014
(4aR,8R,8aS)-2,2-dimethyl-8-prop-2-ynoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 11806321
(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydrofuran-3-ol
CID 11030522
(3aR,4R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101395895
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate
CID 102378005
[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 175882997
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] carbamate
CID 101174255
2-azido-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetamide
CID 13388539
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 10924461
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385

Frequently Asked Questions

What is the IUPAC name of [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate?
The IUPAC name of [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate (CID 11470830) is [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate.
What is the SMILES notation for [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate?
The canonical SMILES for [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate is CC1(C)OC[C@H]2OC=C[C@H](OC(=O)N=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate?
The InChIKey is PJLDBGPKQCWMPO-RNJXMRFFSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-10(2)16-5-7-8(18-10)6(3-4-15-7)17-9(14)12-13-11/h3-4,6-8H,5H2,1-2H3/t6-,7+,8-/m0/s1.
What are the key properties of [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate?
[(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate has a molecular weight of 255.23 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8S,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] N-diazocarbamate is sourced from PubChem (CID 11470830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).