[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

C16H27NO8 — CID 174871339

IUPAC[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
SMILESO=[N+]([O-])OC(O)CCCC1CCCC([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)C1
InChIInChI=1S/C16H27NO8/c18-12-8-23-15-14(12)24-9-16(15,20)11-5-1-3-10(7-11)4-2-6-13(19)25-17(21)22/h10-15,18-20H,1-9H2/t10?,11?,12-,13?,14-,15+,16+/m1/s1
InChIKeyJWJMNBSKWNNDNN-OQGMWWFOSA-N
MW361.39 g/mol
LogP0.38
Rot. Bonds7

About [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

[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 (PubChem CID 174871339) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID174871339
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Name[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
SMILESO=[N+]([O-])OC(O)CCCC1CCCC([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)C1
InChIInChI=1S/C16H27NO8/c18-12-8-23-15-14(12)24-9-16(15,20)11-5-1-3-10(7-11)4-2-6-13(19)25-17(21)22/h10-15,18-20H,1-9H2/t10?,11?,12-,13?,14-,15+,16+/m1/s1
InChIKeyJWJMNBSKWNNDNN-OQGMWWFOSA-N
XLogP0.38
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=[N+]([O-])OC(O)CCCC1CCCC([C@@]2(O)CO[C@@H]3[C@H](O)CO[C@@H]32)C1.
What is the InChIKey of [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?
The InChIKey is JWJMNBSKWNNDNN-OQGMWWFOSA-N. The full InChI is InChI=1S/C16H27NO8/c18-12-8-23-15-14(12)24-9-16(15,20)11-5-1-3-10(7-11)4-2-6-13(19)25-17(21)22/h10-15,18-20H,1-9H2/t10?,11?,12-,13?,14-,15+,16+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 361.39 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 174871339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).