(2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol

C28H47NO6 — CID 170184035

IUPAC(2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
SMILESC=C1COC(CCC2CCC([C@H]3CC(O)[C@H]4OC(CC(O)CC5CCN(C)[C@H]5C)CCC4O3)O2)C1
InChIInChI=1S/C28H47NO6/c1-17-12-22(32-16-17)5-4-21-6-8-25(33-21)27-15-24(31)28-26(35-27)9-7-23(34-28)14-20(30)13-19-10-11-29(3)18(19)2/h18-28,30-31H,1,4-16H2,2-3H3/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27+,28+/m0/s1
InChIKeyRECLAYQKTXWIKG-WPALZGEXSA-N
MW493.69 g/mol
LogP3.21
Rot. Bonds8

About (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol

(2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol (PubChem CID 170184035) has the molecular formula C28H47NO6 and a molecular weight of 493.69 g/mol. Its IUPAC name is (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol.

Molecular Properties

Compound Name(2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
PubChem CID170184035
Molecular FormulaC28H47NO6
Molecular Weight493.69 g/mol
Exact Mass493.34
IUPAC Name(2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
SMILESC=C1COC(CCC2CCC([C@H]3CC(O)[C@H]4OC(CC(O)CC5CCN(C)[C@H]5C)CCC4O3)O2)C1
InChIInChI=1S/C28H47NO6/c1-17-12-22(32-16-17)5-4-21-6-8-25(33-21)27-15-24(31)28-26(35-27)9-7-23(34-28)14-20(30)13-19-10-11-29(3)18(19)2/h18-28,30-31H,1,4-16H2,2-3H3/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27+,28+/m0/s1
InChIKeyRECLAYQKTXWIKG-WPALZGEXSA-N
XLogP3.21
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol with MolForge

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Related Compounds

1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one
CID 177028586
1-[(2R,4R,4aR,6R,8aS)-4-hydroxy-2-[(2S,3R,5R)-3-hydroxy-5-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S)-2-methyloxolan-3-yl]propan-2-one
CID 145023841
1-[(4R,4aR,6R,8aS)-4-hydroxy-2-[(1R,3R)-1-hydroxy-3-methoxy-5-[(2S)-4-methylideneoxolan-2-yl]pentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S)-2-methyloxolan-3-yl]propan-2-one
CID 126695390
2,7-dioxatricyclo[4.4.0.03,8]decan-4-ol
CID 130124205
6-[(4aR)-3,4-dihydroxy-6-[3-[(2S)-2-methyloxolan-3-yl]-2-oxopropyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-hydroxy-1-(4-methylideneoxolan-2-yl)hexan-3-one
CID 139315975
1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 177180573
1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol
CID 177342209
1-[(7S,11R,13R)-1,8-dihydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-6,10,14-trioxatetracyclo[7.6.0.02,7.011,15]pentadecan-5-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 139316252
1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one
CID 144858225
3-[(2S)-4-methylideneoxolan-2-yl]propan-1-ol
CID 89182223
ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine
CID 177180451
[4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170440657

Frequently Asked Questions

What is the IUPAC name of (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
The IUPAC name of (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol (CID 170184035) is (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol.
What is the SMILES notation for (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
The canonical SMILES for (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol is C=C1COC(CCC2CCC([C@H]3CC(O)[C@H]4OC(CC(O)CC5CCN(C)[C@H]5C)CCC4O3)O2)C1.
What is the InChIKey of (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
The InChIKey is RECLAYQKTXWIKG-WPALZGEXSA-N. The full InChI is InChI=1S/C28H47NO6/c1-17-12-22(32-16-17)5-4-21-6-8-25(33-21)27-15-24(31)28-26(35-27)9-7-23(34-28)14-20(30)13-19-10-11-29(3)18(19)2/h18-28,30-31H,1,4-16H2,2-3H3/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27+,28+/m0/s1.
What are the key properties of (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol?
(2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol has a molecular weight of 493.69 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol is sourced from PubChem (CID 170184035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).