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

C20H30O6 — CID 11014013

IUPAC[(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-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@@H]2C[C@@H](O)C(=O)O2)=C2[C@@H]1C(C)(C)C[C@]2(C)CO
InChIInChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3/t10-,12-,13+,14+,16-,20-/m1/s1
InChIKeyRVXLTRZIAMMATE-JMTSMVSISA-N
MW366.45 g/mol
LogP1.98
Rot. Bonds3

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

[(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (PubChem CID 11014013) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
PubChem CID11014013
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-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@@H]2C[C@@H](O)C(=O)O2)=C2[C@@H]1C(C)(C)C[C@]2(C)CO
InChIInChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3/t10-,12-,13+,14+,16-,20-/m1/s1
InChIKeyRVXLTRZIAMMATE-JMTSMVSISA-N
XLogP1.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The IUPAC name of [(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (CID 11014013) is [(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate.
What is the SMILES notation for [(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The canonical SMILES for [(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-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@@H]2C[C@@H](O)C(=O)O2)=C2[C@@H]1C(C)(C)C[C@]2(C)CO.
What is the InChIKey of [(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The InChIKey is RVXLTRZIAMMATE-JMTSMVSISA-N. The full InChI is InChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3/t10-,12-,13+,14+,16-,20-/m1/s1.
What are the key properties of [(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
[(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate has a molecular weight of 366.45 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4S,6R)-1-(hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxooxolan-2-yl]-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 11014013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).