(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol

C12H23NO4 — CID 146356592

IUPAC(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
SMILESCCCN(CCC)[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C12H23NO4/c1-3-5-13(6-4-2)12(15)8-17-10-9(14)7-16-11(10)12/h9-11,14-15H,3-8H2,1-2H3/t9-,10-,11+,12-/m1/s1
InChIKeySJDBLINYMBJLFJ-WISYIIOYSA-N
MW245.32 g/mol
LogP-0.04
Rot. Bonds5

About (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol

(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol (PubChem CID 146356592) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol.

Molecular Properties

Compound Name(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
PubChem CID146356592
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
SMILESCCCN(CCC)[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C12H23NO4/c1-3-5-13(6-4-2)12(15)8-17-10-9(14)7-16-11(10)12/h9-11,14-15H,3-8H2,1-2H3/t9-,10-,11+,12-/m1/s1
InChIKeySJDBLINYMBJLFJ-WISYIIOYSA-N
XLogP-0.04
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol
CID 67204993
(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
(3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride
CID 174923244
(2R,4S)-2-(1-ethylcyclopropyl)oxolane-3,4-diol
CID 163633653
(3S,3aS,6S,6aS)-3-ethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 167164365
(3S,3aR,6R,6aR)-3-ethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 167164360
[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
propanoyl 3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]benzoate
CID 174735776
(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 129010301

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The IUPAC name of (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol (CID 146356592) is (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol.
What is the SMILES notation for (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The canonical SMILES for (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol is CCCN(CCC)[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21.
What is the InChIKey of (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The InChIKey is SJDBLINYMBJLFJ-WISYIIOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-5-13(6-4-2)12(15)8-17-10-9(14)7-16-11(10)12/h9-11,14-15H,3-8H2,1-2H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol has a molecular weight of 245.32 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol is sourced from PubChem (CID 146356592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).