(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol

C25H32O8 — CID 163057971

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cc3ccc2Oc2ccc(cc2)CC[C@H](O)CCCC3)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-20-13-16-3-1-2-4-17(27)9-5-15-6-10-18(11-7-15)31-19(20)12-8-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21-,22-,23-,24-,25-/m1/s1
InChIKeyRATOPNNRPLIJIG-JFWXNEHISA-N
MW460.52 g/mol
LogP1.68
Rot. Bonds3

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol (PubChem CID 163057971) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol
PubChem CID163057971
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cc3ccc2Oc2ccc(cc2)CC[C@H](O)CCCC3)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-20-13-16-3-1-2-4-17(27)9-5-15-6-10-18(11-7-15)31-19(20)12-8-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21-,22-,23-,24-,25-/m1/s1
InChIKeyRATOPNNRPLIJIG-JFWXNEHISA-N
XLogP1.68
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(12R)-12-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol
CID 102179676
(3R,4R,6S)-2-(hydroxymethyl)-6-[[(12S)-12-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol
CID 70971595
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
17-hydroxy-5-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162814781
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol
CID 160993759
4-hydroxy-17-methoxy-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 85261151
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[hydroxy(oxido)amino]phenoxy]oxane-3,4,5-triol
CID 163119494
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol (CID 163057971) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cc3ccc2Oc2ccc(cc2)CC[C@H](O)CCCC3)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol?
The InChIKey is RATOPNNRPLIJIG-JFWXNEHISA-N. The full InChI is InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-20-13-16-3-1-2-4-17(27)9-5-15-6-10-18(11-7-15)31-19(20)12-8-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21-,22-,23-,24-,25-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol has a molecular weight of 460.52 g/mol, XLogP of 1.68, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163057971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).