dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

C17H22O5 — CID 24854221

IUPACdimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC=CCO[C@@H]1C=CC[C@@H]2[C@H]1C(=C)CC2(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O5/c1-5-9-22-13-8-6-7-12-14(13)11(2)10-17(12,15(18)20-3)16(19)21-4/h5-6,8,12-14H,1-2,7,9-10H2,3-4H3/t12-,13-,14-/m1/s1
InChIKeyCICYKIYEZUQCBJ-MGPQQGTHSA-N
MW306.36 g/mol
LogP2.04
Rot. Bonds5

About dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 24854221) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID24854221
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESC=CCO[C@@H]1C=CC[C@@H]2[C@H]1C(=C)CC2(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O5/c1-5-9-22-13-8-6-7-12-14(13)11(2)10-17(12,15(18)20-3)16(19)21-4/h5-6,8,12-14H,1-2,7,9-10H2,3-4H3/t12-,13-,14-/m1/s1
InChIKeyCICYKIYEZUQCBJ-MGPQQGTHSA-N
XLogP2.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 24854221) is dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is C=CCO[C@@H]1C=CC[C@@H]2[C@H]1C(=C)CC2(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is CICYKIYEZUQCBJ-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H22O5/c1-5-9-22-13-8-6-7-12-14(13)11(2)10-17(12,15(18)20-3)16(19)21-4/h5-6,8,12-14H,1-2,7,9-10H2,3-4H3/t12-,13-,14-/m1/s1.
What are the key properties of dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4R,7aR)-3-methylidene-4-prop-2-enoxy-3a,4,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 24854221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).