dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

C14H20O4 — CID 11010449

IUPACdimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC[C@@H]2CCC(C(=O)OC)(C(=O)OC)[C@H]2C1
InChIInChI=1S/C14H20O4/c1-9-4-5-10-6-7-14(11(10)8-9,12(15)17-2)13(16)18-3/h10-11H,1,4-8H2,2-3H3/t10-,11+/m1/s1
InChIKeyNKYDZVFDWNDKKC-MNOVXSKESA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds2

About dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (PubChem CID 11010449) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
PubChem CID11010449
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC[C@@H]2CCC(C(=O)OC)(C(=O)OC)[C@H]2C1
InChIInChI=1S/C14H20O4/c1-9-4-5-10-6-7-14(11(10)8-9,12(15)17-2)13(16)18-3/h10-11H,1,4-8H2,2-3H3/t10-,11+/m1/s1
InChIKeyNKYDZVFDWNDKKC-MNOVXSKESA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (CID 11010449) is dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is C=C1CC[C@@H]2CCC(C(=O)OC)(C(=O)OC)[C@H]2C1.
What is the InChIKey of dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is NKYDZVFDWNDKKC-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20O4/c1-9-4-5-10-6-7-14(11(10)8-9,12(15)17-2)13(16)18-3/h10-11H,1,4-8H2,2-3H3/t10-,11+/m1/s1.
What are the key properties of dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,7aS)-6-methylidene-3,3a,4,5,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 11010449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).