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

C22H34O5 — CID 73001976

IUPAC(1-acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
SMILESCCCCOC1(C(C)=O)OCC2C=CC3CC(COC(C)=O)CCC3C21C
InChIInChI=1S/C22H34O5/c1-5-6-11-26-22(15(2)23)21(4)19(14-27-22)9-8-18-12-17(7-10-20(18)21)13-25-16(3)24/h8-9,17-20H,5-7,10-14H2,1-4H3
InChIKeyAPCAFEWMEZLZJS-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.91
Rot. Bonds7

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

(1-acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate (PubChem CID 73001976) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1-acetyl-1-butoxy-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-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
PubChem CID73001976
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(1-acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
SMILESCCCCOC1(C(C)=O)OCC2C=CC3CC(COC(C)=O)CCC3C21C
InChIInChI=1S/C22H34O5/c1-5-6-11-26-22(15(2)23)21(4)19(14-27-22)9-8-18-12-17(7-10-20(18)21)13-25-16(3)24/h8-9,17-20H,5-7,10-14H2,1-4H3
InChIKeyAPCAFEWMEZLZJS-UHFFFAOYSA-N
XLogP3.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-1-butoxy-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-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate (CID 73001976) is (1-acetyl-1-butoxy-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-butoxy-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-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate is CCCCOC1(C(C)=O)OCC2C=CC3CC(COC(C)=O)CCC3C21C.
What is the InChIKey of (1-acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate?
The InChIKey is APCAFEWMEZLZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-5-6-11-26-22(15(2)23)21(4)19(14-27-22)9-8-18-12-17(7-10-20(18)21)13-25-16(3)24/h8-9,17-20H,5-7,10-14H2,1-4H3.
What are the key properties of (1-acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate?
(1-acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate has a molecular weight of 378.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate is sourced from PubChem (CID 73001976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).