(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C21H27NO9 — CID 118261926

IUPAC(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1COC4C(O[N+](=O)[O-])COC14)(C3)C2
InChIInChI=1S/C21H27NO9/c1-11(2)18(23)30-21-6-12-3-13(7-21)5-20(4-12,10-21)19(24)29-14-8-27-17-15(31-22(25)26)9-28-16(14)17/h12-17H,1,3-10H2,2H3
InChIKeyKYHIYBQXYPHXQV-UHFFFAOYSA-N
MW437.45 g/mol
LogP1.73
Rot. Bonds6

About (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 118261926) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID118261926
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1COC4C(O[N+](=O)[O-])COC14)(C3)C2
InChIInChI=1S/C21H27NO9/c1-11(2)18(23)30-21-6-12-3-13(7-21)5-20(4-12,10-21)19(24)29-14-8-27-17-15(31-22(25)26)9-28-16(14)17/h12-17H,1,3-10H2,2H3
InChIKeyKYHIYBQXYPHXQV-UHFFFAOYSA-N
XLogP1.73
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate with MolForge

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Related Compounds

[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89381941
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 68664701
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 59711495
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
[(3S,3aS,6R,6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 13019155
[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692

Frequently Asked Questions

What is the IUPAC name of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 118261926) is (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1COC4C(O[N+](=O)[O-])COC14)(C3)C2.
What is the InChIKey of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is KYHIYBQXYPHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO9/c1-11(2)18(23)30-21-6-12-3-13(7-21)5-20(4-12,10-21)19(24)29-14-8-27-17-15(31-22(25)26)9-28-16(14)17/h12-17H,1,3-10H2,2H3.
What are the key properties of (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 118261926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).