5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate

C17H28O7 — CID 56927437

IUPAC5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate
SMILESCC(=O)OCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H28O7/c1-10-15(19)16(20)14-8-7-13(23-14)12(24-17(10)21)6-4-3-5-9-22-11(2)18/h10,12-16,19-20H,3-9H2,1-2H3/t10-,12-,13+,14-,15+,16+/m1/s1
InChIKeyAXMYBKVKZPWGTH-BAGFCZJQSA-N
MW344.40 g/mol
LogP0.94
Rot. Bonds6

About 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate

5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate (PubChem CID 56927437) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate.

Molecular Properties

Compound Name5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate
PubChem CID56927437
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate
SMILESCC(=O)OCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H28O7/c1-10-15(19)16(20)14-8-7-13(23-14)12(24-17(10)21)6-4-3-5-9-22-11(2)18/h10,12-16,19-20H,3-9H2,1-2H3/t10-,12-,13+,14-,15+,16+/m1/s1
InChIKeyAXMYBKVKZPWGTH-BAGFCZJQSA-N
XLogP0.94
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate?
The IUPAC name of 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate (CID 56927437) is 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate.
What is the SMILES notation for 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate?
The canonical SMILES for 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate is CC(=O)OCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate?
The InChIKey is AXMYBKVKZPWGTH-BAGFCZJQSA-N. The full InChI is InChI=1S/C17H28O7/c1-10-15(19)16(20)14-8-7-13(23-14)12(24-17(10)21)6-4-3-5-9-22-11(2)18/h10,12-16,19-20H,3-9H2,1-2H3/t10-,12-,13+,14-,15+,16+/m1/s1.
What are the key properties of 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate?
5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate has a molecular weight of 344.40 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl]pentyl acetate is sourced from PubChem (CID 56927437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).