[5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate

C14H22O7 — CID 162903220

IUPAC[5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate
SMILESCCC(CC(O)C(O)C(O)C1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C14H22O7/c1-3-9(20-8(2)15)7-10(16)13(18)14(19)11-5-4-6-12(17)21-11/h4,6,9-11,13-14,16,18-19H,3,5,7H2,1-2H3
InChIKeyHPWIMHXAXIWFNS-UHFFFAOYSA-N
MW302.32 g/mol
LogP-0.33
Rot. Bonds7

About [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate

[5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate (PubChem CID 162903220) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate.

Molecular Properties

Compound Name[5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate
PubChem CID162903220
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate
SMILESCCC(CC(O)C(O)C(O)C1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C14H22O7/c1-3-9(20-8(2)15)7-10(16)13(18)14(19)11-5-4-6-12(17)21-11/h4,6,9-11,13-14,16,18-19H,3,5,7H2,1-2H3
InChIKeyHPWIMHXAXIWFNS-UHFFFAOYSA-N
XLogP-0.33
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[(1R,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 10107481
[(1R,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 44566800
2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
CID 100918704
(2S)-2-[(1S,2R)-1,2-dihydroxyhexyl]-2,3-dihydropyran-6-one
CID 101248046
[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 124871464
[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 124871462
[(E,2R,3S,6R,7S)-3-acetyloxy-7-hydroxy-6-methoxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 26211058
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one
CID 11152561
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,3-dihydropyran-6-one
CID 11780673
2-[(1R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
CID 118584259
[(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate
CID 162991391

Frequently Asked Questions

What is the IUPAC name of [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate?
The IUPAC name of [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate (CID 162903220) is [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate.
What is the SMILES notation for [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate?
The canonical SMILES for [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate is CCC(CC(O)C(O)C(O)C1CC=CC(=O)O1)OC(C)=O.
What is the InChIKey of [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate?
The InChIKey is HPWIMHXAXIWFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-3-9(20-8(2)15)7-10(16)13(18)14(19)11-5-4-6-12(17)21-11/h4,6,9-11,13-14,16,18-19H,3,5,7H2,1-2H3.
What are the key properties of [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate?
[5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate has a molecular weight of 302.32 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate is sourced from PubChem (CID 162903220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).