[(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

C24H40O7 — CID 132603958

IUPAC[(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
SMILESCCCCCCC[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2/C=C/[C@@H](OC(=O)[C@@H](C)[C@H](C)O)CC(=O)O1
InChIInChI=1S/C24H40O7/c1-6-7-8-9-10-11-18-14-21-20(30-24(4,5)31-21)13-12-19(15-22(26)28-18)29-23(27)16(2)17(3)25/h12-13,16-21,25H,6-11,14-15H2,1-5H3/b13-12+/t16-,17-,18+,19+,20+,21-/m0/s1
InChIKeyVDAXWYVGYRDQOP-SBWNFRLESA-N
MW440.58 g/mol
LogP4.06
Rot. Bonds9

About [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

[(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 132603958) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
PubChem CID132603958
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name[(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
SMILESCCCCCCC[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2/C=C/[C@@H](OC(=O)[C@@H](C)[C@H](C)O)CC(=O)O1
InChIInChI=1S/C24H40O7/c1-6-7-8-9-10-11-18-14-21-20(30-24(4,5)31-21)13-12-19(15-22(26)28-18)29-23(27)16(2)17(3)25/h12-13,16-21,25H,6-11,14-15H2,1-5H3/b13-12+/t16-,17-,18+,19+,20+,21-/m0/s1
InChIKeyVDAXWYVGYRDQOP-SBWNFRLESA-N
XLogP4.06
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?
The IUPAC name of [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate (CID 132603958) is [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate is CCCCCCC[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2/C=C/[C@@H](OC(=O)[C@@H](C)[C@H](C)O)CC(=O)O1.
What is the InChIKey of [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?
The InChIKey is VDAXWYVGYRDQOP-SBWNFRLESA-N. The full InChI is InChI=1S/C24H40O7/c1-6-7-8-9-10-11-18-14-21-20(30-24(4,5)31-21)13-12-19(15-22(26)28-18)29-23(27)16(2)17(3)25/h12-13,16-21,25H,6-11,14-15H2,1-5H3/b13-12+/t16-,17-,18+,19+,20+,21-/m0/s1.
What are the key properties of [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?
[(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate has a molecular weight of 440.58 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,9S,10E,11aR)-5-heptyl-2,2-dimethyl-7-oxo-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-9-yl] (2S,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 132603958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).