[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate

C11H18N2O7 — CID 25133941

IUPAC[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C11H18N2O7/c1-2-3-4-12-11(14)19-7-5-17-10-8(20-13(15)16)6-18-9(7)10/h7-10H,2-6H2,1H3,(H,12,14)/t7-,8+,9+,10+/m0/s1
InChIKeyZRPGNSMQMBUVBC-SGIHWFKDSA-N
MW290.27 g/mol
LogP0.26
Rot. Bonds6

About [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate

[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate (PubChem CID 25133941) has the molecular formula C11H18N2O7 and a molecular weight of 290.27 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate
PubChem CID25133941
Molecular FormulaC11H18N2O7
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Name[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C11H18N2O7/c1-2-3-4-12-11(14)19-7-5-17-10-8(20-13(15)16)6-18-9(7)10/h7-10H,2-6H2,1H3,(H,12,14)/t7-,8+,9+,10+/m0/s1
InChIKeyZRPGNSMQMBUVBC-SGIHWFKDSA-N
XLogP0.26
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate with MolForge

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Related Compounds

[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 45101317
[(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 45101278
[(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 58165162
[(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide
CID 87461078
ethane;(2-ethylcyclopropyl) N-butylcarbamate
CID 144521801
[(3R,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 7048690
cyclopropyl N-butylcarbamate
CID 165447718
[(3R,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 146656595
2-[[(3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 90287202
2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 70169084

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate (CID 25133941) is [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate?
The InChIKey is ZRPGNSMQMBUVBC-SGIHWFKDSA-N. The full InChI is InChI=1S/C11H18N2O7/c1-2-3-4-12-11(14)19-7-5-17-10-8(20-13(15)16)6-18-9(7)10/h7-10H,2-6H2,1H3,(H,12,14)/t7-,8+,9+,10+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate?
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate has a molecular weight of 290.27 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate is sourced from PubChem (CID 25133941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).