dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

C17H22O6 — CID 11381679

IUPACdimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C(/C)OC(C)=O)[C@H]2C=CCC[C@H]21
InChIInChI=1S/C17H22O6/c1-10(23-11(2)18)13-9-17(15(19)21-3,16(20)22-4)14-8-6-5-7-12(13)14/h5,7,12,14H,6,8-9H2,1-4H3/b13-10+/t12-,14-/m1/s1
InChIKeyXGKPRYAWAKGMIR-AOSXOHOOSA-N
MW322.36 g/mol
LogP2.14
Rot. Bonds3

About dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 11381679) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID11381679
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namedimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C(/C)OC(C)=O)[C@H]2C=CCC[C@H]21
InChIInChI=1S/C17H22O6/c1-10(23-11(2)18)13-9-17(15(19)21-3,16(20)22-4)14-8-6-5-7-12(13)14/h5,7,12,14H,6,8-9H2,1-4H3/b13-10+/t12-,14-/m1/s1
InChIKeyXGKPRYAWAKGMIR-AOSXOHOOSA-N
XLogP2.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dehydroherbadysinolide
CID 15884891
methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 85448527
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 101886630
methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 11601355
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Acutifolane A
CID 42608171
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 11381679) is dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C/C(=C(/C)OC(C)=O)[C@H]2C=CCC[C@H]21.
What is the InChIKey of dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is XGKPRYAWAKGMIR-AOSXOHOOSA-N. The full InChI is InChI=1S/C17H22O6/c1-10(23-11(2)18)13-9-17(15(19)21-3,16(20)22-4)14-8-6-5-7-12(13)14/h5,7,12,14H,6,8-9H2,1-4H3/b13-10+/t12-,14-/m1/s1.
What are the key properties of dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E,3aS,7aR)-3-(1-acetyloxyethylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 11381679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).