[(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate

C16H24O3 — CID 162919034

IUPAC[(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)C(C=O)=C2[C@H](C)CC(C)(C)[C@@H]21
InChIInChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3/t9-,10-,13-,15-/m1/s1
InChIKeyHAEYAYBKSHUKRO-HMYIPDOQSA-N
MW264.36 g/mol
LogP3.14
Rot. Bonds2

About [(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate

[(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate (PubChem CID 162919034) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate
PubChem CID162919034
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)C(C=O)=C2[C@H](C)CC(C)(C)[C@@H]21
InChIInChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3/t9-,10-,13-,15-/m1/s1
InChIKeyHAEYAYBKSHUKRO-HMYIPDOQSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate?
The IUPAC name of [(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate (CID 162919034) is [(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate.
What is the SMILES notation for [(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate?
The canonical SMILES for [(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C)C(C=O)=C2[C@H](C)CC(C)(C)[C@@H]21.
What is the InChIKey of [(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate?
The InChIKey is HAEYAYBKSHUKRO-HMYIPDOQSA-N. The full InChI is InChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3/t9-,10-,13-,15-/m1/s1.
What are the key properties of [(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate?
[(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate has a molecular weight of 264.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate is sourced from PubChem (CID 162919034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).