[(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate

C22H34O6 — CID 22794157

IUPAC[(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate
SMILESCC(=O)O[C@H](C)CCCC(=O)CCC1C(=O)CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12
InChIInChI=1S/C22H34O6/c1-14(27-15(2)23)6-5-7-17(25)8-9-18-19-10-11-21(28-16(3)24)22(19,4)13-12-20(18)26/h14,18-19,21H,5-13H2,1-4H3/t14-,18?,19-,21+,22+/m1/s1
InChIKeyPSZQWXSOWQPHDX-UOKLYPFGSA-N
MW394.51 g/mol
LogP3.78
Rot. Bonds9

About [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate

[(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate (PubChem CID 22794157) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate
PubChem CID22794157
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate
SMILESCC(=O)O[C@H](C)CCCC(=O)CCC1C(=O)CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12
InChIInChI=1S/C22H34O6/c1-14(27-15(2)23)6-5-7-17(25)8-9-18-19-10-11-21(28-16(3)24)22(19,4)13-12-20(18)26/h14,18-19,21H,5-13H2,1-4H3/t14-,18?,19-,21+,22+/m1/s1
InChIKeyPSZQWXSOWQPHDX-UOKLYPFGSA-N
XLogP3.78
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate?
The IUPAC name of [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate (CID 22794157) is [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate.
What is the SMILES notation for [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate?
The canonical SMILES for [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate is CC(=O)O[C@H](C)CCCC(=O)CCC1C(=O)CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12.
What is the InChIKey of [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate?
The InChIKey is PSZQWXSOWQPHDX-UOKLYPFGSA-N. The full InChI is InChI=1S/C22H34O6/c1-14(27-15(2)23)6-5-7-17(25)8-9-18-19-10-11-21(28-16(3)24)22(19,4)13-12-20(18)26/h14,18-19,21H,5-13H2,1-4H3/t14-,18?,19-,21+,22+/m1/s1.
What are the key properties of [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate?
[(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate has a molecular weight of 394.51 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,7aS)-4-[(7R)-7-acetyloxy-3-oxooctyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl] acetate is sourced from PubChem (CID 22794157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).