(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol

C26H34O6 — CID 54582776

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H34O6/c27-16-22-23(28)24(29)25(30)26(32-22)19-10-9-18-6-4-2-1-3-5-13-31-21-11-7-17(8-12-21)14-20(18)15-19/h7-12,15,22-30H,1-6,13-14,16H2/t22-,23-,24+,25-,26+/m1/s1
InChIKeyYKHRSVIIDZBCNT-RTJMFUJLSA-N
MW442.55 g/mol
LogP2.68
Rot. Bonds2

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol (PubChem CID 54582776) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol
PubChem CID54582776
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H34O6/c27-16-22-23(28)24(29)25(30)26(32-22)19-10-9-18-6-4-2-1-3-5-13-31-21-11-7-17(8-12-21)14-20(18)15-19/h7-12,15,22-30H,1-6,13-14,16H2/t22-,23-,24+,25-,26+/m1/s1
InChIKeyYKHRSVIIDZBCNT-RTJMFUJLSA-N
XLogP2.68
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-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-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol (CID 54582776) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol?
The InChIKey is YKHRSVIIDZBCNT-RTJMFUJLSA-N. The full InChI is InChI=1S/C26H34O6/c27-16-22-23(28)24(29)25(30)26(32-22)19-10-9-18-6-4-2-1-3-5-13-31-21-11-7-17(8-12-21)14-20(18)15-19/h7-12,15,22-30H,1-6,13-14,16H2/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol has a molecular weight of 442.55 g/mol, XLogP of 2.68, 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-(16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,17,20-hexaen-5-yl)oxane-3,4,5-triol is sourced from PubChem (CID 54582776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).