(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol

C25H32O6 — CID 54580792

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H32O6/c26-15-21-22(27)23(28)24(29)25(31-21)18-9-8-17-5-3-1-2-4-12-30-20-10-6-16(7-11-20)13-19(17)14-18/h6-11,14,21-29H,1-5,12-13,15H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeyYOUPGGZMEIFDNK-RXFVIIJJSA-N
MW428.53 g/mol
LogP2.29
Rot. Bonds2

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol (PubChem CID 54580792) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol
PubChem CID54580792
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H32O6/c26-15-21-22(27)23(28)24(29)25(31-21)18-9-8-17-5-3-1-2-4-12-30-20-10-6-16(7-11-20)13-19(17)14-18/h6-11,14,21-29H,1-5,12-13,15H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeyYOUPGGZMEIFDNK-RXFVIIJJSA-N
XLogP2.29
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol (CID 54580792) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol?
The InChIKey is YOUPGGZMEIFDNK-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H32O6/c26-15-21-22(27)23(28)24(29)25(31-21)18-9-8-17-5-3-1-2-4-12-30-20-10-6-16(7-11-20)13-19(17)14-18/h6-11,14,21-29H,1-5,12-13,15H2/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol has a molecular weight of 428.53 g/mol, XLogP of 2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,16,19-hexaen-5-yl)oxane-3,4,5-triol is sourced from PubChem (CID 54580792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).