(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H39NO12 — CID 95240224

IUPAC(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(CCN[C@@H]2[C@@H](O)[C@@H]3CCO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@]2(O)CO)cc1OC
InChIInChI=1S/C25H39NO12/c1-34-14-4-3-12(9-15(14)35-2)5-7-26-22-18(29)13-6-8-36-23(17(13)25(22,33)11-28)38-24-21(32)20(31)19(30)16(10-27)37-24/h3-4,9,13,16-24,26-33H,5-8,10-11H2,1-2H3/t13-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1
InChIKeyOAVQHHRITZKXAP-BGPNSCLRSA-N
MW545.58 g/mol
LogP-2.90
Rot. Bonds10

About (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 95240224) has the molecular formula C25H39NO12 and a molecular weight of 545.58 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID95240224
Molecular FormulaC25H39NO12
Molecular Weight545.58 g/mol
Exact Mass545.25
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(CCN[C@@H]2[C@@H](O)[C@@H]3CCO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@]2(O)CO)cc1OC
InChIInChI=1S/C25H39NO12/c1-34-14-4-3-12(9-15(14)35-2)5-7-26-22-18(29)13-6-8-36-23(17(13)25(22,33)11-28)38-24-21(32)20(31)19(30)16(10-27)37-24/h3-4,9,13,16-24,26-33H,5-8,10-11H2,1-2H3/t13-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1
InChIKeyOAVQHHRITZKXAP-BGPNSCLRSA-N
XLogP-2.90
TPSA199.79 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 5-2.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
(2S,3R,4S,5S,6R)-2-[[(1S,2R,4R,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162980790
ethyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
CID 163184187
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6R,6aS)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154831596
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162976061
(2S,3S,4R,5R,6S)-2-[4-[(3R,3aR,6R,6aS)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162976065
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98116165
(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 135563788
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121257699

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 95240224) is (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(CCN[C@@H]2[C@@H](O)[C@@H]3CCO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@]2(O)CO)cc1OC.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OAVQHHRITZKXAP-BGPNSCLRSA-N. The full InChI is InChI=1S/C25H39NO12/c1-34-14-4-3-12(9-15(14)35-2)5-7-26-22-18(29)13-6-8-36-23(17(13)25(22,33)11-28)38-24-21(32)20(31)19(30)16(10-27)37-24/h3-4,9,13,16-24,26-33H,5-8,10-11H2,1-2H3/t13-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 545.58 g/mol, XLogP of -2.90, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 95240224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).