(4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione

C15H14O3 — CID 163018299

IUPAC(4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione
SMILESCC1(C)C=C[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O1
InChIInChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8,11,14H,1-2H3/t11-,14+/m1/s1
InChIKeyKSTZCKLHDQOIJZ-RISCZKNCSA-N
MW242.27 g/mol
LogP2.42
Rot. Bonds

About (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione

(4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione (PubChem CID 163018299) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione.

Molecular Properties

Compound Name(4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione
PubChem CID163018299
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione
SMILESCC1(C)C=C[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O1
InChIInChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8,11,14H,1-2H3/t11-,14+/m1/s1
InChIKeyKSTZCKLHDQOIJZ-RISCZKNCSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 90479364
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CID 91971765
1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7(1aH,7aH)-dione
CID 44576050
(1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 15406676
1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 343588
1a-phenyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 11736803

Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione?
The IUPAC name of (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione (CID 163018299) is (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione.
What is the SMILES notation for (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione?
The canonical SMILES for (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione is CC1(C)C=C[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O1.
What is the InChIKey of (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione?
The InChIKey is KSTZCKLHDQOIJZ-RISCZKNCSA-N. The full InChI is InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8,11,14H,1-2H3/t11-,14+/m1/s1.
What are the key properties of (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione?
(4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione has a molecular weight of 242.27 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione is sourced from PubChem (CID 163018299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).