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

C19H26O6 — CID 10066466

IUPAC[(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2C1C(C)(C)[C@@H](OC(C)=O)[C@]2(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/t10-,14+,16?,17-,19-/m1/s1
InChIKeySZNXTPIBMHCZPM-MIUOVHKGSA-N
MW350.41 g/mol
LogP2.25
Rot. Bonds4

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

[(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (PubChem CID 10066466) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
PubChem CID10066466
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2C1C(C)(C)[C@@H](OC(C)=O)[C@]2(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/t10-,14+,16?,17-,19-/m1/s1
InChIKeySZNXTPIBMHCZPM-MIUOVHKGSA-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 [(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The IUPAC name of [(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (CID 10066466) is [(1R,2R,4S,6R)-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 [(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The canonical SMILES for [(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2C1C(C)(C)[C@@H](OC(C)=O)[C@]2(C)C=O.
What is the InChIKey of [(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The InChIKey is SZNXTPIBMHCZPM-MIUOVHKGSA-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/t10-,14+,16?,17-,19-/m1/s1.
What are the key properties of [(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
[(1R,2R,4S,6R)-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 [(1R,2R,4S,6R)-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 10066466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).