(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one

C13H20O4 — CID 11149153

IUPAC(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one
SMILESC[C@H]1C/C=C\CC[C@@H]2OC(C)(C)O[C@@H]2C(=O)O1
InChIInChI=1S/C13H20O4/c1-9-7-5-4-6-8-10-11(12(14)15-9)17-13(2,3)16-10/h4-5,9-11H,6-8H2,1-3H3/b5-4-/t9-,10-,11-/m0/s1
InChIKeyAVBQPLRXLHWEMU-ANTHCPSGSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds

About (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one

(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one (PubChem CID 11149153) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one.

Molecular Properties

Compound Name(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one
PubChem CID11149153
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one
SMILESC[C@H]1C/C=C\CC[C@@H]2OC(C)(C)O[C@@H]2C(=O)O1
InChIInChI=1S/C13H20O4/c1-9-7-5-4-6-8-10-11(12(14)15-9)17-13(2,3)16-10/h4-5,9-11H,6-8H2,1-3H3/b5-4-/t9-,10-,11-/m0/s1
InChIKeyAVBQPLRXLHWEMU-ANTHCPSGSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one with MolForge

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Related Compounds

(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 102212491
Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11789092
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
10-Methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one
CID 73121049
dimethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 101416561
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
(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
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
(7Z)-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-7-en-12-one
CID 11075100

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one?
The IUPAC name of (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one (CID 11149153) is (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one.
What is the SMILES notation for (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one?
The canonical SMILES for (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one is C[C@H]1C/C=C\CC[C@@H]2OC(C)(C)O[C@@H]2C(=O)O1.
What is the InChIKey of (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one?
The InChIKey is AVBQPLRXLHWEMU-ANTHCPSGSA-N. The full InChI is InChI=1S/C13H20O4/c1-9-7-5-4-6-8-10-11(12(14)15-9)17-13(2,3)16-10/h4-5,9-11H,6-8H2,1-3H3/b5-4-/t9-,10-,11-/m0/s1.
What are the key properties of (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one?
(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one has a molecular weight of 240.30 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one is sourced from PubChem (CID 11149153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).