2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one

C16H26O6 — CID 162815841

IUPAC2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one
SMILESCCCCCCCC1OC2=C(C(=O)OC2(C)O)C(O)C1(C)O
InChIInChI=1S/C16H26O6/c1-4-5-6-7-8-9-10-15(2,19)12(17)11-13(21-10)16(3,20)22-14(11)18/h10,12,17,19-20H,4-9H2,1-3H3
InChIKeyJWQYBFBQJJWCNJ-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.38
Rot. Bonds6

About 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one

2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one (PubChem CID 162815841) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one.

Molecular Properties

Compound Name2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one
PubChem CID162815841
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one
SMILESCCCCCCCC1OC2=C(C(=O)OC2(C)O)C(O)C1(C)O
InChIInChI=1S/C16H26O6/c1-4-5-6-7-8-9-10-15(2,19)12(17)11-13(21-10)16(3,20)22-14(11)18/h10,12,17,19-20H,4-9H2,1-3H3
InChIKeyJWQYBFBQJJWCNJ-UHFFFAOYSA-N
XLogP1.38
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-hydroxy-3-nonyloxirane-2-carboxylic acid
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1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
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3,6-diheptyl-1,4-dioxane-2,5-dione
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3-nonyloxetane-2,4-dione
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3-heptyl-2-methyloxiran-2-amine
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3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
(2R)-3,4-difluoro-2-heptyl-2H-furan-5-one
CID 125489263

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one?
The IUPAC name of 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one (CID 162815841) is 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one.
What is the SMILES notation for 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one?
The canonical SMILES for 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one is CCCCCCCC1OC2=C(C(=O)OC2(C)O)C(O)C1(C)O.
What is the InChIKey of 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one?
The InChIKey is JWQYBFBQJJWCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-4-5-6-7-8-9-10-15(2,19)12(17)11-13(21-10)16(3,20)22-14(11)18/h10,12,17,19-20H,4-9H2,1-3H3.
What are the key properties of 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one?
2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one has a molecular weight of 314.38 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one is sourced from PubChem (CID 162815841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).