(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol

C24H30O6 — CID 54583734

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol
SMILESCC/C=C/COc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C24H30O6/c1-2-3-4-12-29-19-10-8-16(9-11-19)13-17-6-5-7-18(14-17)24-23(28)22(27)21(26)20(15-25)30-24/h3-11,14,20-28H,2,12-13,15H2,1H3/b4-3+/t20-,21-,22+,23-,24+/m1/s1
InChIKeyPYAANSFDGRQQCG-NFQFPNEVSA-N
MW414.50 g/mol
LogP2.14
Rot. Bonds8

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol (PubChem CID 54583734) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol
PubChem CID54583734
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol
SMILESCC/C=C/COc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C24H30O6/c1-2-3-4-12-29-19-10-8-16(9-11-19)13-17-6-5-7-18(14-17)24-23(28)22(27)21(26)20(15-25)30-24/h3-11,14,20-28H,2,12-13,15H2,1H3/b4-3+/t20-,21-,22+,23-,24+/m1/s1
InChIKeyPYAANSFDGRQQCG-NFQFPNEVSA-N
XLogP2.14
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol (CID 54583734) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol is CC/C=C/COc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is PYAANSFDGRQQCG-NFQFPNEVSA-N. The full InChI is InChI=1S/C24H30O6/c1-2-3-4-12-29-19-10-8-16(9-11-19)13-17-6-5-7-18(14-17)24-23(28)22(27)21(26)20(15-25)30-24/h3-11,14,20-28H,2,12-13,15H2,1H3/b4-3+/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 414.50 g/mol, XLogP of 2.14, 8 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-[3-[[4-[(E)-pent-2-enoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 54583734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).