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

C15H24O5 — CID 102453448

IUPAC(3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
SMILESCCC[C@@H]1C[C@@H]2OC(C)(C)O[C@H]2/C=C/[C@@H](O)CC(=O)O1
InChIInChI=1S/C15H24O5/c1-4-5-11-9-13-12(19-15(2,3)20-13)7-6-10(16)8-14(17)18-11/h6-7,10-13,16H,4-5,8-9H2,1-3H3/b7-6+/t10-,11-,12+,13+/m1/s1
InChIKeyIBMSNIGOPLOZOL-ABNFFSMVSA-N
MW284.35 g/mol
LogP1.93
Rot. Bonds2

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

(3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one (PubChem CID 102453448) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one.

Molecular Properties

Compound Name(3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
PubChem CID102453448
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
SMILESCCC[C@@H]1C[C@@H]2OC(C)(C)O[C@H]2/C=C/[C@@H](O)CC(=O)O1
InChIInChI=1S/C15H24O5/c1-4-5-11-9-13-12(19-15(2,3)20-13)7-6-10(16)8-14(17)18-11/h6-7,10-13,16H,4-5,8-9H2,1-3H3/b7-6+/t10-,11-,12+,13+/m1/s1
InChIKeyIBMSNIGOPLOZOL-ABNFFSMVSA-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 (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-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

Seimatopolide A
CID 57409555
(2e,3r,4r)-2-(11-Dodecenylidene)-3-hydroxy-4-methoxy-4-methylbutanolide
CID 10662755
(3E,4R,5S)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 46830514
Phomolide G
CID 60170893
Phomolide H
CID 102227123
Phomolide B
CID 52920548
7-Hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 74337732
(7R,11S,14S)-d8-10-NeuroF[10R,13R]
CID 71723412
(2R,4S,5R,6E,8S)-2-heptyl-4,5,8-trihydroxy-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 49788509
4,5,8-Trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 72672707
(2S,4R,5R,8R)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 139586343
4,5-Dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 162816459

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one?
The IUPAC name of (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one (CID 102453448) is (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one.
What is the SMILES notation for (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one?
The canonical SMILES for (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one is CCC[C@@H]1C[C@@H]2OC(C)(C)O[C@H]2/C=C/[C@@H](O)CC(=O)O1.
What is the InChIKey of (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one?
The InChIKey is IBMSNIGOPLOZOL-ABNFFSMVSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-5-11-9-13-12(19-15(2,3)20-13)7-6-10(16)8-14(17)18-11/h6-7,10-13,16H,4-5,8-9H2,1-3H3/b7-6+/t10-,11-,12+,13+/m1/s1.
What are the key properties of (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one?
(3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-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 (3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one is sourced from PubChem (CID 102453448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).