(3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione

C20H18O3 — CID 162654651

IUPAC(3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@H]2C3=C(c4ccccc4)C(=O)CC3=C(C)CC[C@H]12
InChIInChI=1S/C20H18O3/c1-11-8-9-14-12(2)20(22)23-19(14)18-15(11)10-16(21)17(18)13-6-4-3-5-7-13/h3-7,14,19H,2,8-10H2,1H3/t14-,19-/m1/s1
InChIKeyVNKGOMOMHIVOKP-AUUYWEPGSA-N
MW306.36 g/mol
LogP3.62
Rot. Bonds1

About (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione

(3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione (PubChem CID 162654651) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione
PubChem CID162654651
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@H]2C3=C(c4ccccc4)C(=O)CC3=C(C)CC[C@H]12
InChIInChI=1S/C20H18O3/c1-11-8-9-14-12(2)20(22)23-19(14)18-15(11)10-16(21)17(18)13-6-4-3-5-7-13/h3-7,14,19H,2,8-10H2,1H3/t14-,19-/m1/s1
InChIKeyVNKGOMOMHIVOKP-AUUYWEPGSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione (CID 162654651) is (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione is C=C1C(=O)O[C@H]2C3=C(c4ccccc4)C(=O)CC3=C(C)CC[C@H]12.
What is the InChIKey of (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is VNKGOMOMHIVOKP-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H18O3/c1-11-8-9-14-12(2)20(22)23-19(14)18-15(11)10-16(21)17(18)13-6-4-3-5-7-13/h3-7,14,19H,2,8-10H2,1H3/t14-,19-/m1/s1.
What are the key properties of (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
(3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 306.36 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-methyl-3-methylidene-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 162654651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).