dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

C18H22O6 — CID 10892985

IUPACdimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C18H22O6/c1-10(2)14-9-18(16(20)22-4,17(21)23-5)15-8-12(24-11(3)19)6-7-13(14)15/h6-7,9,12-13,15H,1,8H2,2-5H3/t12-,13+,15+/m0/s1
InChIKeyWOFACPHVJTYLRZ-GZBFAFLISA-N
MW334.37 g/mol
LogP1.96
Rot. Bonds4

About dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (PubChem CID 10892985) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
PubChem CID10892985
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12
InChIInChI=1S/C18H22O6/c1-10(2)14-9-18(16(20)22-4,17(21)23-5)15-8-12(24-11(3)19)6-7-13(14)15/h6-7,9,12-13,15H,1,8H2,2-5H3/t12-,13+,15+/m0/s1
InChIKeyWOFACPHVJTYLRZ-GZBFAFLISA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (CID 10892985) is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is C=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@H]12.
What is the InChIKey of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The InChIKey is WOFACPHVJTYLRZ-GZBFAFLISA-N. The full InChI is InChI=1S/C18H22O6/c1-10(2)14-9-18(16(20)22-4,17(21)23-5)15-8-12(24-11(3)19)6-7-13(14)15/h6-7,9,12-13,15H,1,8H2,2-5H3/t12-,13+,15+/m0/s1.
What are the key properties of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 10892985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).