(2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate

C19H26O6 — CID 85108868

IUPAC(2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate
SMILESCC(=O)OC1CC(C)C(C=O)=C2C1C(C)(C)C(OC(C)=O)C2(C)C=O
InChIInChI=1S/C19H26O6/c1-10-7-14(24-11(2)22)16-15(13(10)8-20)19(6,9-21)17(18(16,4)5)25-12(3)23/h8-10,14,16-17H,7H2,1-6H3
InChIKeySZNXTPIBMHCZPM-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.25
Rot. Bonds4

About (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate

(2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate (PubChem CID 85108868) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate
PubChem CID85108868
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate
SMILESCC(=O)OC1CC(C)C(C=O)=C2C1C(C)(C)C(OC(C)=O)C2(C)C=O
InChIInChI=1S/C19H26O6/c1-10-7-14(24-11(2)22)16-15(13(10)8-20)19(6,9-21)17(18(16,4)5)25-12(3)23/h8-10,14,16-17H,7H2,1-6H3
InChIKeySZNXTPIBMHCZPM-UHFFFAOYSA-N
XLogP2.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate?
The IUPAC name of (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate (CID 85108868) is (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate.
What is the SMILES notation for (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate?
The canonical SMILES for (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate is CC(=O)OC1CC(C)C(C=O)=C2C1C(C)(C)C(OC(C)=O)C2(C)C=O.
What is the InChIKey of (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate?
The InChIKey is SZNXTPIBMHCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-10-7-14(24-11(2)22)16-15(13(10)8-20)19(6,9-21)17(18(16,4)5)25-12(3)23/h8-10,14,16-17H,7H2,1-6H3.
What are the key properties of (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate?
(2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate has a molecular weight of 350.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate is sourced from PubChem (CID 85108868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).