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

C14H16O3 — CID 66557282

IUPAC(4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione
SMILESC[C@]12CCCC3=CC(=O)C=C[C@@]31OC(=O)CC2
InChIInChI=1S/C14H16O3/c1-13-6-2-3-10-9-11(15)4-8-14(10,13)17-12(16)5-7-13/h4,8-9H,2-3,5-7H2,1H3/t13-,14-/m1/s1
InChIKeyQPZCEGWKAJQXMV-ZIAGYGMSSA-N
MW232.28 g/mol
LogP2.32
Rot. Bonds

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

(4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione (PubChem CID 66557282) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione.

Molecular Properties

Compound Name(4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione
PubChem CID66557282
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione
SMILESC[C@]12CCCC3=CC(=O)C=C[C@@]31OC(=O)CC2
InChIInChI=1S/C14H16O3/c1-13-6-2-3-10-9-11(15)4-8-14(10,13)17-12(16)5-7-13/h4,8-9H,2-3,5-7H2,1H3/t13-,14-/m1/s1
InChIKeyQPZCEGWKAJQXMV-ZIAGYGMSSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione?
The IUPAC name of (4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione (CID 66557282) is (4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione.
What is the SMILES notation for (4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione?
The canonical SMILES for (4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione is C[C@]12CCCC3=CC(=O)C=C[C@@]31OC(=O)CC2.
What is the InChIKey of (4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione?
The InChIKey is QPZCEGWKAJQXMV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H16O3/c1-13-6-2-3-10-9-11(15)4-8-14(10,13)17-12(16)5-7-13/h4,8-9H,2-3,5-7H2,1H3/t13-,14-/m1/s1.
What are the key properties of (4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione?
(4aR,11aS)-4a-methyl-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione has a molecular weight of 232.28 g/mol, XLogP of 2.32, 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-4,5,6,7-tetrahydro-3H-benzo[i]chromene-2,9-dione is sourced from PubChem (CID 66557282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).