(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol

C25H30O6 — CID 54582741

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OC/C=C/CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30O6/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/h2,4,6-11,14,21-29H,1,3,5,12-13,15H2/b4-2+/t21-,22-,23+,24-,25+/m1/s1
InChIKeyWJSQWIJDSWCUKE-NAEZJVSPSA-N
MW426.51 g/mol
LogP2.06
Rot. Bonds2

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol (PubChem CID 54582741) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol
PubChem CID54582741
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OC/C=C/CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30O6/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/h2,4,6-11,14,21-29H,1,3,5,12-13,15H2/b4-2+/t21-,22-,23+,24-,25+/m1/s1
InChIKeyWJSQWIJDSWCUKE-NAEZJVSPSA-N
XLogP2.06
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-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-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol (CID 54582741) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OC/C=C/CCC3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol?
The InChIKey is WJSQWIJDSWCUKE-NAEZJVSPSA-N. The full InChI is InChI=1S/C25H30O6/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/h2,4,6-11,14,21-29H,1,3,5,12-13,15H2/b4-2+/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol has a molecular weight of 426.51 g/mol, XLogP of 2.06, 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-[(12E)-15-oxatricyclo[14.2.2.03,8]icosa-1(18),3(8),4,6,12,16,19-heptaen-5-yl]oxane-3,4,5-triol is sourced from PubChem (CID 54582741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).