(3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C14H22O5 — CID 57018557

IUPAC(3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCCCCCC=C[C@@H]1OC(=O)[C@H]2OC(OC)O[C@@H]12
InChIInChI=1S/C14H22O5/c1-3-4-5-6-7-8-9-10-11-12(13(15)17-10)19-14(16-2)18-11/h8-12,14H,3-7H2,1-2H3/t10-,11-,12-,14?/m0/s1
InChIKeyMPLRMFICWREJSJ-RRLUTRQMSA-N
MW270.32 g/mol
LogP2.15
Rot. Bonds7

About (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 57018557) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID57018557
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCCCCCC=C[C@@H]1OC(=O)[C@H]2OC(OC)O[C@@H]12
InChIInChI=1S/C14H22O5/c1-3-4-5-6-7-8-9-10-11-12(13(15)17-10)19-14(16-2)18-11/h8-12,14H,3-7H2,1-2H3/t10-,11-,12-,14?/m0/s1
InChIKeyMPLRMFICWREJSJ-RRLUTRQMSA-N
XLogP2.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Related Compounds

(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 16079718
(3aR,6S,6aR)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25159137
(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 44519220
6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 73235210
(3aR,4R,7S,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830523
(3aR,4R,7R,10E,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830617
(3aR,4R,10E,11aR)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134840585
(3aS,5R,7aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 135017685
(3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 162410593
(3aR,4R,7S,10E,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11558952
dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 13842370
(3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11109302

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 57018557) is (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCCCCCC=C[C@@H]1OC(=O)[C@H]2OC(OC)O[C@@H]12.
What is the InChIKey of (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is MPLRMFICWREJSJ-RRLUTRQMSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-4-5-6-7-8-9-10-11-12(13(15)17-10)19-14(16-2)18-11/h8-12,14H,3-7H2,1-2H3/t10-,11-,12-,14?/m0/s1.
What are the key properties of (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 270.32 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 57018557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).