(3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene

C17H26O5 — CID 125479547

IUPAC(3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
SMILESCCC[C@H]1COCCOCCOCCOc2ccccc2O1
InChIInChI=1S/C17H26O5/c1-2-5-15-14-20-11-10-18-8-9-19-12-13-21-16-6-3-4-7-17(16)22-15/h3-4,6-7,15H,2,5,8-14H2,1H3/t15-/m0/s1
InChIKeyAYINBDNGOODBED-HNNXBMFYSA-N
MW310.39 g/mol
LogP2.68
Rot. Bonds2

About (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene

(3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene (PubChem CID 125479547) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene.

Molecular Properties

Compound Name(3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
PubChem CID125479547
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
SMILESCCC[C@H]1COCCOCCOCCOc2ccccc2O1
InChIInChI=1S/C17H26O5/c1-2-5-15-14-20-11-10-18-8-9-19-12-13-21-16-6-3-4-7-17(16)22-15/h3-4,6-7,15H,2,5,8-14H2,1H3/t15-/m0/s1
InChIKeyAYINBDNGOODBED-HNNXBMFYSA-N
XLogP2.68
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-3-yl)ethanol
CID 89438667
3-tert-butyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 22015999
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 87204278
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
2-propyl-1,3-benzodioxole;hydrochloride
CID 172752983

Frequently Asked Questions

What is the IUPAC name of (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The IUPAC name of (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene (CID 125479547) is (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene.
What is the SMILES notation for (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The canonical SMILES for (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene is CCC[C@H]1COCCOCCOCCOc2ccccc2O1.
What is the InChIKey of (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
The InChIKey is AYINBDNGOODBED-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26O5/c1-2-5-15-14-20-11-10-18-8-9-19-12-13-21-16-6-3-4-7-17(16)22-15/h3-4,6-7,15H,2,5,8-14H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene?
(3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene has a molecular weight of 310.39 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene is sourced from PubChem (CID 125479547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).