[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate

C12H18O5 — CID 121291287

IUPAC[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate
SMILESCOC1/C=C\C(OC(C)=O)CC2OCOC2C1
InChIInChI=1S/C12H18O5/c1-8(13)17-10-4-3-9(14-2)5-11-12(6-10)16-7-15-11/h3-4,9-12H,5-7H2,1-2H3/b4-3-
InChIKeyXGUPRXRDWNMABQ-ARJAWSKDSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds2

About [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate

[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate (PubChem CID 121291287) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate.

Molecular Properties

Compound Name[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate
PubChem CID121291287
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate
SMILESCOC1/C=C\C(OC(C)=O)CC2OCOC2C1
InChIInChI=1S/C12H18O5/c1-8(13)17-10-4-3-9(14-2)5-11-12(6-10)16-7-15-11/h3-4,9-12H,5-7H2,1-2H3/b4-3-
InChIKeyXGUPRXRDWNMABQ-ARJAWSKDSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate 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

(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
(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
(3-acetoxy-6-undec-10-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388310
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
(2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one
CID 25172122
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 74029337
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836689
(1S,2E,6S,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 134858307
[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate
CID 134858590

Frequently Asked Questions

What is the IUPAC name of [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate?
The IUPAC name of [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate (CID 121291287) is [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate.
What is the SMILES notation for [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate?
The canonical SMILES for [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate is COC1/C=C\C(OC(C)=O)CC2OCOC2C1.
What is the InChIKey of [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate?
The InChIKey is XGUPRXRDWNMABQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(13)17-10-4-3-9(14-2)5-11-12(6-10)16-7-15-11/h3-4,9-12H,5-7H2,1-2H3/b4-3-.
What are the key properties of [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate?
[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate is sourced from PubChem (CID 121291287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).