(2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one

C12H20O5 — CID 11184129

IUPAC(2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one
SMILESC[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C12H20O5/c1-8(13)5-9(14)6-10(15)7-11-3-2-4-12(16)17-11/h2,4,8-11,13-15H,3,5-7H2,1H3/t8-,9-,10-,11+/m0/s1
InChIKeyXMYGMIUHOYJSED-XWLWVQCSSA-N
MW244.29 g/mol
LogP0.13
Rot. Bonds6

About (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one

(2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one (PubChem CID 11184129) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one
PubChem CID11184129
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one
SMILESC[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C12H20O5/c1-8(13)5-9(14)6-10(15)7-11-3-2-4-12(16)17-11/h2,4,8-11,13-15H,3,5-7H2,1H3/t8-,9-,10-,11+/m0/s1
InChIKeyXMYGMIUHOYJSED-XWLWVQCSSA-N
XLogP0.13
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one (CID 11184129) is (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one is C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one?
The InChIKey is XMYGMIUHOYJSED-XWLWVQCSSA-N. The full InChI is InChI=1S/C12H20O5/c1-8(13)5-9(14)6-10(15)7-11-3-2-4-12(16)17-11/h2,4,8-11,13-15H,3,5-7H2,1H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one?
(2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one has a molecular weight of 244.29 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11184129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).