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

C15H24O5 — CID 134830522

IUPAC(3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H24O5/c1-4-7-11-13-12(19-15(2,3)20-13)9-6-5-8-10(16)14(17)18-11/h6,9-13,16H,4-5,7-8H2,1-3H3/b9-6+/t10-,11+,12-,13+/m0/s1
InChIKeyVTCSTYWTFTXMTJ-FUPGHDEESA-N
MW284.35 g/mol
LogP1.93
Rot. Bonds2

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

(3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (PubChem CID 134830522) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.

Molecular Properties

Compound Name(3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
PubChem CID134830522
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H24O5/c1-4-7-11-13-12(19-15(2,3)20-13)9-6-5-8-10(16)14(17)18-11/h6,9-13,16H,4-5,7-8H2,1-3H3/b9-6+/t10-,11+,12-,13+/m0/s1
InChIKeyVTCSTYWTFTXMTJ-FUPGHDEESA-N
XLogP1.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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Pinolide
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3,4-Dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
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3,4,9-Trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 75110872
Herbarumin-II
CID 101048043
Epi-Herbarumin II
CID 139583715
Stagonolide J
CID 146682788
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The IUPAC name of (3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (CID 134830522) is (3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.
What is the SMILES notation for (3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The canonical SMILES for (3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is CCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The InChIKey is VTCSTYWTFTXMTJ-FUPGHDEESA-N. The full InChI is InChI=1S/C15H24O5/c1-4-7-11-13-12(19-15(2,3)20-13)9-6-5-8-10(16)14(17)18-11/h6,9-13,16H,4-5,7-8H2,1-3H3/b9-6+/t10-,11+,12-,13+/m0/s1.
What are the key properties of (3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
(3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one has a molecular weight of 284.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is sourced from PubChem (CID 134830522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).