[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

C14H25NO8 — CID 174730606

IUPAC[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
SMILESCCCC(C(C)O)(C(C)O[N+](=O)[O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21
InChIInChI=1S/C14H25NO8/c1-4-5-13(8(2)16,9(3)23-15(19)20)14(18)7-22-11-10(17)6-21-12(11)14/h8-12,16-18H,4-7H2,1-3H3/t8?,9?,10-,11+,12-,13?,14-/m0/s1
InChIKeyZYBUQACZMKBNAP-BGGDABRHSA-N
MW335.35 g/mol
LogP-0.36
Rot. Bonds7

About [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

[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 (PubChem CID 174730606) has the molecular formula C14H25NO8 and a molecular weight of 335.35 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID174730606
Molecular FormulaC14H25NO8
Molecular Weight335.35 g/mol
Exact Mass335.16
IUPAC Name[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
SMILESCCCC(C(C)O)(C(C)O[N+](=O)[O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21
InChIInChI=1S/C14H25NO8/c1-4-5-13(8(2)16,9(3)23-15(19)20)14(18)7-22-11-10(17)6-21-12(11)14/h8-12,16-18H,4-7H2,1-3H3/t8?,9?,10-,11+,12-,13?,14-/m0/s1
InChIKeyZYBUQACZMKBNAP-BGGDABRHSA-N
XLogP-0.36
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate
CID 174724482
[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
(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,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate
CID 174690722
[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
[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
[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
(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 146356592
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC(C(C)O)(C(C)O[N+](=O)[O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.
What is the InChIKey of [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?
The InChIKey is ZYBUQACZMKBNAP-BGGDABRHSA-N. The full InChI is InChI=1S/C14H25NO8/c1-4-5-13(8(2)16,9(3)23-15(19)20)14(18)7-22-11-10(17)6-21-12(11)14/h8-12,16-18H,4-7H2,1-3H3/t8?,9?,10-,11+,12-,13?,14-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 335.35 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 174730606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).