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

C18H26O5 — CID 73001660

IUPAC(1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
SMILESCC(=O)OCC1CCC2C(C=CC3COC(O)(C(C)=O)C32C)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
InChIKeyALEQYCIAROKCCP-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.08
Rot. Bonds3

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

(1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate (PubChem CID 73001660) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (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(1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
PubChem CID73001660
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
SMILESCC(=O)OCC1CCC2C(C=CC3COC(O)(C(C)=O)C32C)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
InChIKeyALEQYCIAROKCCP-UHFFFAOYSA-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 (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 (1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate (CID 73001660) is (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 (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 (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)OCC1CCC2C(C=CC3COC(O)(C(C)=O)C32C)C1.
What is the InChIKey of (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-UHFFFAOYSA-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.
What are the key properties of (1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate?
(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 (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 73001660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).