(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

C25H32O8 — CID 70971595

IUPAC(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
SMILESOCC1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)CC[C@@H](O)CCCC3)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-19-12-8-16-3-1-2-4-17(27)9-5-15-6-10-18(11-7-15)31-20(19)13-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21?,22-,23+,24?,25+/m0/s1
InChIKeyLYWCEZCFIUWAGY-REPCCJGASA-N
MW460.52 g/mol
LogP1.68
Rot. Bonds3

About (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

(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 (PubChem CID 70971595) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70971595
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(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
SMILESOCC1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)CC[C@@H](O)CCCC3)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-19-12-8-16-3-1-2-4-17(27)9-5-15-6-10-18(11-7-15)31-20(19)13-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21?,22-,23+,24?,25+/m0/s1
InChIKeyLYWCEZCFIUWAGY-REPCCJGASA-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 (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 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
(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
(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
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,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OCC1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)CC[C@@H](O)CCCC3)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is LYWCEZCFIUWAGY-REPCCJGASA-N. The full InChI is InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-19-12-8-16-3-1-2-4-17(27)9-5-15-6-10-18(11-7-15)31-20(19)13-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21?,22-,23+,24?,25+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 70971595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).