(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C16H31NO3 — CID 78426170

IUPAC(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCCCCCCCCCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-17-13-11-19-16-14(18)12-20-15(13)16/h13-18H,2-12H2,1H3/t13-,14+,15+,16+/m0/s1
InChIKeyVQKZEPMHZGKLNL-ZJIFWQFVSA-N
MW285.43 g/mol
LogP2.24
Rot. Bonds10

About (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 78426170) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID78426170
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCCCCCCCCCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-17-13-11-19-16-14(18)12-20-15(13)16/h13-18H,2-12H2,1H3/t13-,14+,15+,16+/m0/s1
InChIKeyVQKZEPMHZGKLNL-ZJIFWQFVSA-N
XLogP2.24
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(nonylamino)cyclohexan-1-ol
CID 62360571
N-tetradecyloxiran-2-amine
CID 19419381
(3R,4S,6R)-4-(butylamino)-6-methyloxan-3-ol
CID 89241505
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
trans-(1R,2R)-2-(pentylamino)cyclohexan-1-ol
CID 102730848
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
N-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)propane-1-sulfonamide
CID 73133421
(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 145221120
2-methyloxirane;N-tetradecyloxiran-2-amine
CID 19419380
(2S,3R)-2-methyl-N-pentyloxolan-3-amine
CID 97358110
(2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol
CID 101381510
(3S,3aR,6R,6aR)-3-ethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 167164360

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 78426170) is (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is CCCCCCCCCCN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is VQKZEPMHZGKLNL-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-17-13-11-19-16-14(18)12-20-15(13)16/h13-18H,2-12H2,1H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 285.43 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 78426170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).