(3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one

C16H26O5 — CID 135028051

IUPAC(3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCCCC[C@@H]1OC(=O)CC[C@@H](O)/C=C/[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H26O5/c1-4-5-6-12-15-13(20-16(2,3)21-15)9-7-11(17)8-10-14(18)19-12/h7,9,11-13,15,17H,4-6,8,10H2,1-3H3/b9-7+/t11-,12-,13+,15-/m0/s1
InChIKeyRHJMNNIMOCDBCY-SEXHNHCMSA-N
MW298.38 g/mol
LogP2.32
Rot. Bonds3

About (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one

(3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (PubChem CID 135028051) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.

Molecular Properties

Compound Name(3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
PubChem CID135028051
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCCCC[C@@H]1OC(=O)CC[C@@H](O)/C=C/[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H26O5/c1-4-5-6-12-15-13(20-16(2,3)21-15)9-7-11(17)8-10-14(18)19-12/h7,9,11-13,15,17H,4-6,8,10H2,1-3H3/b9-7+/t11-,12-,13+,15-/m0/s1
InChIKeyRHJMNNIMOCDBCY-SEXHNHCMSA-N
XLogP2.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The IUPAC name of (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (CID 135028051) is (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.
What is the SMILES notation for (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The canonical SMILES for (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is CCCC[C@@H]1OC(=O)CC[C@@H](O)/C=C/[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The InChIKey is RHJMNNIMOCDBCY-SEXHNHCMSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-5-6-12-15-13(20-16(2,3)21-15)9-7-11(17)8-10-14(18)19-12/h7,9,11-13,15,17H,4-6,8,10H2,1-3H3/b9-7+/t11-,12-,13+,15-/m0/s1.
What are the key properties of (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
(3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one has a molecular weight of 298.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is sourced from PubChem (CID 135028051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).