(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol

C26H32O6 — CID 54580768

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OC/C=C/CCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H32O6/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/h3,5,7-12,15,22-30H,1-2,4,6,13-14,16H2/b5-3+/t22-,23-,24+,25-,26+/m1/s1
InChIKeyBLIXKORVTSPRQD-VCNVZYBUSA-N
MW440.54 g/mol
LogP2.45
Rot. Bonds2

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol (PubChem CID 54580768) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol
PubChem CID54580768
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OC/C=C/CCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H32O6/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/h3,5,7-12,15,22-30H,1-2,4,6,13-14,16H2/b5-3+/t22-,23-,24+,25-,26+/m1/s1
InChIKeyBLIXKORVTSPRQD-VCNVZYBUSA-N
XLogP2.45
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.45
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-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-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-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol (CID 54580768) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OC/C=C/CCCC3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol?
The InChIKey is BLIXKORVTSPRQD-VCNVZYBUSA-N. The full InChI is InChI=1S/C26H32O6/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/h3,5,7-12,15,22-30H,1-2,4,6,13-14,16H2/b5-3+/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol has a molecular weight of 440.54 g/mol, XLogP of 2.45, 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-[(13E)-16-oxatricyclo[15.2.2.03,8]henicosa-1(19),3(8),4,6,13,17,20-heptaen-5-yl]oxane-3,4,5-triol is sourced from PubChem (CID 54580768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).