methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate

C17H22O7 — CID 71762150

IUPACmethyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12C=CC[C@@H]1C(COC(C)=O)(COC(C)=O)CCC2=O
InChIInChI=1S/C17H22O7/c1-11(18)23-9-16(10-24-12(2)19)8-6-14(20)17(15(21)22-3)7-4-5-13(16)17/h4,7,13H,5-6,8-10H2,1-3H3/t13-,17+/m1/s1
InChIKeyNNHQTMMQLJTICM-DYVFJYSZSA-N
MW338.36 g/mol
LogP1.20
Rot. Bonds5

About methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate

methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate (PubChem CID 71762150) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate
PubChem CID71762150
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Namemethyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12C=CC[C@@H]1C(COC(C)=O)(COC(C)=O)CCC2=O
InChIInChI=1S/C17H22O7/c1-11(18)23-9-16(10-24-12(2)19)8-6-14(20)17(15(21)22-3)7-4-5-13(16)17/h4,7,13H,5-6,8-10H2,1-3H3/t13-,17+/m1/s1
InChIKeyNNHQTMMQLJTICM-DYVFJYSZSA-N
XLogP1.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate?
The IUPAC name of methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate (CID 71762150) is methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate is COC(=O)[C@@]12C=CC[C@@H]1C(COC(C)=O)(COC(C)=O)CCC2=O.
What is the InChIKey of methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate?
The InChIKey is NNHQTMMQLJTICM-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H22O7/c1-11(18)23-9-16(10-24-12(2)19)8-6-14(20)17(15(21)22-3)7-4-5-13(16)17/h4,7,13H,5-6,8-10H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate?
methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aR)-7,7-bis(acetyloxymethyl)-4-oxo-1,5,6,7a-tetrahydroindene-3a-carboxylate is sourced from PubChem (CID 71762150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).