6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol

C13H20O6 — CID 134864924

IUPAC6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol
SMILESOCC1OC(/C=C2\CCOC(CO)C2O)C=CC1O
InChIInChI=1S/C13H20O6/c14-6-11-10(16)2-1-9(19-11)5-8-3-4-18-12(7-15)13(8)17/h1-2,5,9-17H,3-4,6-7H2/b8-5+
InChIKeyPGUZELCLBGYVDN-VMPITWQZSA-N
MW272.30 g/mol
LogP-1.27
Rot. Bonds3

About 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol

6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol (PubChem CID 134864924) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol
PubChem CID134864924
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol
SMILESOCC1OC(/C=C2\CCOC(CO)C2O)C=CC1O
InChIInChI=1S/C13H20O6/c14-6-11-10(16)2-1-9(19-11)5-8-3-4-18-12(7-15)13(8)17/h1-2,5,9-17H,3-4,6-7H2/b8-5+
InChIKeyPGUZELCLBGYVDN-VMPITWQZSA-N
XLogP-1.27
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,6S)-6-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-4-ene-1,2,3-triol
CID 9970553
(1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol
CID 10446016
(2R,3S)-2-[(E)-3-hydroxyprop-1-enyl]oxan-3-ol
CID 44397596
(2R,3R,4R,5R,6S,E)-2-(hydroxymethyl)-6-(prop-1-enyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 44586823
(12R,13R)-dihydroxylanomycinol
CID 156581483
(12S,13S)-dihydroxylanomycinol
CID 156581484
(12R,13S)-dihydroxylanomycinol
CID 156581485
(12S,13R)-dihydroxylanomycinol
CID 156581486
(2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol
CID 163104804
Chaunopyran A
CID 139589702
(2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol
CID 10998670
(2S,4S)-4-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol
CID 15265974

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol (CID 134864924) is 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol is OCC1OC(/C=C2\CCOC(CO)C2O)C=CC1O.
What is the InChIKey of 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is PGUZELCLBGYVDN-VMPITWQZSA-N. The full InChI is InChI=1S/C13H20O6/c14-6-11-10(16)2-1-9(19-11)5-8-3-4-18-12(7-15)13(8)17/h1-2,5,9-17H,3-4,6-7H2/b8-5+.
What are the key properties of 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol?
6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 272.30 g/mol, XLogP of -1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 134864924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).