3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione

C18H16O5 — CID 175634502

IUPAC3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
SMILESC=C1OC(=O)C2c3ccc(C)cc3C(C3CC(=O)OC3=O)CC12
InChIInChI=1S/C18H16O5/c1-8-3-4-10-12(5-8)13(14-7-15(19)23-17(14)20)6-11-9(2)22-18(21)16(10)11/h3-5,11,13-14,16H,2,6-7H2,1H3
InChIKeyMHSBNDHQVXDPDN-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.34
Rot. Bonds1

About 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione

3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione (PubChem CID 175634502) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
PubChem CID175634502
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
SMILESC=C1OC(=O)C2c3ccc(C)cc3C(C3CC(=O)OC3=O)CC12
InChIInChI=1S/C18H16O5/c1-8-3-4-10-12(5-8)13(14-7-15(19)23-17(14)20)6-11-9(2)22-18(21)16(10)11/h3-5,11,13-14,16H,2,6-7H2,1H3
InChIKeyMHSBNDHQVXDPDN-UHFFFAOYSA-N
XLogP2.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
The IUPAC name of 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione (CID 175634502) is 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione is C=C1OC(=O)C2c3ccc(C)cc3C(C3CC(=O)OC3=O)CC12.
What is the InChIKey of 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
The InChIKey is MHSBNDHQVXDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-8-3-4-10-12(5-8)13(14-7-15(19)23-17(14)20)6-11-9(2)22-18(21)16(10)11/h3-5,11,13-14,16H,2,6-7H2,1H3.
What are the key properties of 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione has a molecular weight of 312.32 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-3-methylidene-1-oxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione is sourced from PubChem (CID 175634502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).