[1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate

C12H19NO7 — CID 175300057

IUPAC[1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
SMILESO=[N+]([O-])OC1([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)CCCCC1
InChIInChI=1S/C12H19NO7/c14-8-6-18-10-9(8)19-7-12(10,15)11(20-13(16)17)4-2-1-3-5-11/h8-10,14-15H,1-7H2/t8-,9-,10+,12-/m1/s1
InChIKeyODEDUBLNIPYSOX-MWGHHZFTSA-N
MW289.28 g/mol
LogP-0.21
Rot. Bonds3

About [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate

[1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate (PubChem CID 175300057) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate.

Molecular Properties

Compound Name[1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
PubChem CID175300057
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name[1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
SMILESO=[N+]([O-])OC1([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)CCCCC1
InChIInChI=1S/C12H19NO7/c14-8-6-18-10-9(8)19-7-12(10,15)11(20-13(16)17)4-2-1-3-5-11/h8-10,14-15H,1-7H2/t8-,9-,10+,12-/m1/s1
InChIKeyODEDUBLNIPYSOX-MWGHHZFTSA-N
XLogP-0.21
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride
CID 174923244
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;bis[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-oxoazanium
CID 69339539
[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate
CID 174690722
[4-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
CID 174720958
[(3R,3aR,6R,6aS)-3-hydroxy-6-nitrooxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 1,4-dioxane-2-carboxylate
CID 174729994
(3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 87236587
[4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate
CID 174784864
sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate
CID 175324421
[4-[3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl]-1-hydroxybutyl] nitrate
CID 174871339
[3-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-(1-hydroxyethyl)hexan-2-yl] nitrate
CID 174730606
1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one
CID 22822558
[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
CID 67718674

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate?
The IUPAC name of [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate (CID 175300057) is [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate.
What is the SMILES notation for [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate?
The canonical SMILES for [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate is O=[N+]([O-])OC1([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)CCCCC1.
What is the InChIKey of [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate?
The InChIKey is ODEDUBLNIPYSOX-MWGHHZFTSA-N. The full InChI is InChI=1S/C12H19NO7/c14-8-6-18-10-9(8)19-7-12(10,15)11(20-13(16)17)4-2-1-3-5-11/h8-10,14-15H,1-7H2/t8-,9-,10+,12-/m1/s1.
What are the key properties of [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate?
[1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate has a molecular weight of 289.28 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate is sourced from PubChem (CID 175300057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).