(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione

C15H16O3 — CID 66557298

IUPAC(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione
SMILESC=C1C[C@@]2(C)CCCC3=CC(=O)C=C[C@@]32OC1=O
InChIInChI=1S/C15H16O3/c1-10-9-14(2)6-3-4-11-8-12(16)5-7-15(11,14)18-13(10)17/h5,7-8H,1,3-4,6,9H2,2H3/t14-,15-/m1/s1
InChIKeySIAOEEYDVARBFZ-HUUCEWRRSA-N
MW244.29 g/mol
LogP2.48
Rot. Bonds

About (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione

(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione (PubChem CID 66557298) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione.

Molecular Properties

Compound Name(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione
PubChem CID66557298
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione
SMILESC=C1C[C@@]2(C)CCCC3=CC(=O)C=C[C@@]32OC1=O
InChIInChI=1S/C15H16O3/c1-10-9-14(2)6-3-4-11-8-12(16)5-7-15(11,14)18-13(10)17/h5,7-8H,1,3-4,6,9H2,2H3/t14-,15-/m1/s1
InChIKeySIAOEEYDVARBFZ-HUUCEWRRSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.48
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 (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione?
The IUPAC name of (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione (CID 66557298) is (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione.
What is the SMILES notation for (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione?
The canonical SMILES for (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione is C=C1C[C@@]2(C)CCCC3=CC(=O)C=C[C@@]32OC1=O.
What is the InChIKey of (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione?
The InChIKey is SIAOEEYDVARBFZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H16O3/c1-10-9-14(2)6-3-4-11-8-12(16)5-7-15(11,14)18-13(10)17/h5,7-8H,1,3-4,6,9H2,2H3/t14-,15-/m1/s1.
What are the key properties of (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione?
(4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione has a molecular weight of 244.29 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aS)-4a-methyl-3-methylidene-4,5,6,7-tetrahydrobenzo[i]chromene-2,9-dione is sourced from PubChem (CID 66557298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).