(6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate

C17H22O5 — CID 579191

IUPAC(6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate
SMILESC=C1C(=O)OC2C1CCC(C)C1CCC(=O)C12COC(C)=O
InChIInChI=1S/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3
InChIKeyBDTUWJXMQGOJIJ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.04
Rot. Bonds2

About (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate

(6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate (PubChem CID 579191) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate.

Molecular Properties

Compound Name(6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate
PubChem CID579191
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate
SMILESC=C1C(=O)OC2C1CCC(C)C1CCC(=O)C12COC(C)=O
InChIInChI=1S/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3
InChIKeyBDTUWJXMQGOJIJ-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate?
The IUPAC name of (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate (CID 579191) is (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate.
What is the SMILES notation for (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate?
The canonical SMILES for (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate is C=C1C(=O)OC2C1CCC(C)C1CCC(=O)C12COC(C)=O.
What is the InChIKey of (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate?
The InChIKey is BDTUWJXMQGOJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3.
What are the key properties of (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate?
(6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate has a molecular weight of 306.36 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl)methyl acetate is sourced from PubChem (CID 579191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).