[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate

C18H26O5 — CID 11544313

IUPAC[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3CO[C@@](O)(C(C)=O)[C@@]32C)C1
InChIInChI=1S/C18H26O5/c1-11(19)18(21)17(3)15(10-23-18)6-5-14-8-13(4-7-16(14)17)9-22-12(2)20/h5-6,13-16,21H,4,7-10H2,1-3H3/t13-,14-,15+,16-,17-,18-/m0/s1
InChIKeyALEQYCIAROKCCP-PCCRXHMLSA-N
MW322.40 g/mol
LogP2.08
Rot. Bonds3

About [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate

[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate (PubChem CID 11544313) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate
PubChem CID11544313
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3CO[C@@](O)(C(C)=O)[C@@]32C)C1
InChIInChI=1S/C18H26O5/c1-11(19)18(21)17(3)15(10-23-18)6-5-14-8-13(4-7-16(14)17)9-22-12(2)20/h5-6,13-16,21H,4,7-10H2,1-3H3/t13-,14-,15+,16-,17-,18-/m0/s1
InChIKeyALEQYCIAROKCCP-PCCRXHMLSA-N
XLogP2.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate?
The IUPAC name of [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate (CID 11544313) is [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate.
What is the SMILES notation for [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate?
The canonical SMILES for [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3CO[C@@](O)(C(C)=O)[C@@]32C)C1.
What is the InChIKey of [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate?
The InChIKey is ALEQYCIAROKCCP-PCCRXHMLSA-N. The full InChI is InChI=1S/C18H26O5/c1-11(19)18(21)17(3)15(10-23-18)6-5-14-8-13(4-7-16(14)17)9-22-12(2)20/h5-6,13-16,21H,4,7-10H2,1-3H3/t13-,14-,15+,16-,17-,18-/m0/s1.
What are the key properties of [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate?
[(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate has a molecular weight of 322.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate is sourced from PubChem (CID 11544313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).