[(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate

C17H28O6 — CID 56589567

IUPAC[(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate
SMILESCCCCC[C@H]1OC(=O)[C@@H](C)C(=O)C[C@H](OC(C)=O)CC[C@@H]1O
InChIInChI=1S/C17H28O6/c1-4-5-6-7-16-14(19)9-8-13(22-12(3)18)10-15(20)11(2)17(21)23-16/h11,13-14,16,19H,4-10H2,1-3H3/t11-,13+,14-,16+/m0/s1
InChIKeyULYITTZTULSLHI-ZGMNHVEMSA-N
MW328.41 g/mol
LogP2.16
Rot. Bonds5

About [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate

[(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate (PubChem CID 56589567) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate.

Molecular Properties

Compound Name[(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate
PubChem CID56589567
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate
SMILESCCCCC[C@H]1OC(=O)[C@@H](C)C(=O)C[C@H](OC(C)=O)CC[C@@H]1O
InChIInChI=1S/C17H28O6/c1-4-5-6-7-16-14(19)9-8-13(22-12(3)18)10-15(20)11(2)17(21)23-16/h11,13-14,16,19H,4-10H2,1-3H3/t11-,13+,14-,16+/m0/s1
InChIKeyULYITTZTULSLHI-ZGMNHVEMSA-N
XLogP2.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate?
The IUPAC name of [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate (CID 56589567) is [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate.
What is the SMILES notation for [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate?
The canonical SMILES for [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate is CCCCC[C@H]1OC(=O)[C@@H](C)C(=O)C[C@H](OC(C)=O)CC[C@@H]1O.
What is the InChIKey of [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate?
The InChIKey is ULYITTZTULSLHI-ZGMNHVEMSA-N. The full InChI is InChI=1S/C17H28O6/c1-4-5-6-7-16-14(19)9-8-13(22-12(3)18)10-15(20)11(2)17(21)23-16/h11,13-14,16,19H,4-10H2,1-3H3/t11-,13+,14-,16+/m0/s1.
What are the key properties of [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate?
[(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate has a molecular weight of 328.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R,9S,10R)-9-hydroxy-3-methyl-2,4-dioxo-10-pentyloxecan-6-yl] acetate is sourced from PubChem (CID 56589567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).