[(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate

C17H26O5 — CID 102034773

IUPAC[(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-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)=C2[C@@H]1C(C)(C)[C@@H](O)[C@]2(C)CO
InChIInChI=1S/C17H26O5/c1-9-6-12(22-10(2)20)14-13(11(9)7-18)17(5,8-19)15(21)16(14,3)4/h7,9,12,14-15,19,21H,6,8H2,1-5H3/t9-,12+,14-,15-,17-/m1/s1
InChIKeyLCAFIAWKWPMFHH-RTNSRKOKSA-N
MW310.39 g/mol
LogP1.47
Rot. Bonds3

About [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate

[(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (PubChem CID 102034773) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
PubChem CID102034773
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-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)=C2[C@@H]1C(C)(C)[C@@H](O)[C@]2(C)CO
InChIInChI=1S/C17H26O5/c1-9-6-12(22-10(2)20)14-13(11(9)7-18)17(5,8-19)15(21)16(14,3)4/h7,9,12,14-15,19,21H,6,8H2,1-5H3/t9-,12+,14-,15-,17-/m1/s1
InChIKeyLCAFIAWKWPMFHH-RTNSRKOKSA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The IUPAC name of [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (CID 102034773) is [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate.
What is the SMILES notation for [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The canonical SMILES for [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-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)=C2[C@@H]1C(C)(C)[C@@H](O)[C@]2(C)CO.
What is the InChIKey of [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The InChIKey is LCAFIAWKWPMFHH-RTNSRKOKSA-N. The full InChI is InChI=1S/C17H26O5/c1-9-6-12(22-10(2)20)14-13(11(9)7-18)17(5,8-19)15(21)16(14,3)4/h7,9,12,14-15,19,21H,6,8H2,1-5H3/t9-,12+,14-,15-,17-/m1/s1.
What are the key properties of [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
[(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate has a molecular weight of 310.39 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aR,4S,6R)-7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 102034773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).