(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate

C18H24O5 — CID 75528873

IUPAC(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate
SMILESC=C1C(OC(C)=O)CCC2(C)CC3(OC)OC(=O)C(C)=C3CC12
InChIInChI=1S/C18H24O5/c1-10-13-8-14-11(2)16(20)23-18(14,21-5)9-17(13,4)7-6-15(10)22-12(3)19/h13,15H,1,6-9H2,2-5H3
InChIKeyPAZOLAPVCOLMKJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.90
Rot. Bonds2

About (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate

(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate (PubChem CID 75528873) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate.

Molecular Properties

Compound Name(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate
PubChem CID75528873
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate
SMILESC=C1C(OC(C)=O)CCC2(C)CC3(OC)OC(=O)C(C)=C3CC12
InChIInChI=1S/C18H24O5/c1-10-13-8-14-11(2)16(20)23-18(14,21-5)9-17(13,4)7-6-15(10)22-12(3)19/h13,15H,1,6-9H2,2-5H3
InChIKeyPAZOLAPVCOLMKJ-UHFFFAOYSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
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 (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate?
The IUPAC name of (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate (CID 75528873) is (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate.
What is the SMILES notation for (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate?
The canonical SMILES for (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate is C=C1C(OC(C)=O)CCC2(C)CC3(OC)OC(=O)C(C)=C3CC12.
What is the InChIKey of (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate?
The InChIKey is PAZOLAPVCOLMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-10-13-8-14-11(2)16(20)23-18(14,21-5)9-17(13,4)7-6-15(10)22-12(3)19/h13,15H,1,6-9H2,2-5H3.
What are the key properties of (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate?
(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate has a molecular weight of 320.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate is sourced from PubChem (CID 75528873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).