trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate

C16H20O6 — CID 13444344

IUPACtrimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@H](C(=O)OC)C=C[C@H]12
InChIInChI=1S/C16H20O6/c1-9-8-16(14(18)21-3,15(19)22-4)12-7-10(13(17)20-2)5-6-11(9)12/h5-6,10-12H,1,7-8H2,2-4H3/t10-,11-,12-/m1/s1
InChIKeyRUTULWWVMQNOLR-IJLUTSLNSA-N
MW308.33 g/mol
LogP1.26
Rot. Bonds3

About trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate

trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate (PubChem CID 13444344) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate
PubChem CID13444344
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nametrimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@H](C(=O)OC)C=C[C@H]12
InChIInChI=1S/C16H20O6/c1-9-8-16(14(18)21-3,15(19)22-4)12-7-10(13(17)20-2)5-6-11(9)12/h5-6,10-12H,1,7-8H2,2-4H3/t10-,11-,12-/m1/s1
InChIKeyRUTULWWVMQNOLR-IJLUTSLNSA-N
XLogP1.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
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,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 11780452
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Acutifolane A
CID 42608171

Frequently Asked Questions

What is the IUPAC name of trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate?
The IUPAC name of trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate (CID 13444344) is trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate.
What is the SMILES notation for trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate?
The canonical SMILES for trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@H](C(=O)OC)C=C[C@H]12.
What is the InChIKey of trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate?
The InChIKey is RUTULWWVMQNOLR-IJLUTSLNSA-N. The full InChI is InChI=1S/C16H20O6/c1-9-8-16(14(18)21-3,15(19)22-4)12-7-10(13(17)20-2)5-6-11(9)12/h5-6,10-12H,1,7-8H2,2-4H3/t10-,11-,12-/m1/s1.
What are the key properties of trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate?
trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate is sourced from PubChem (CID 13444344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).