(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione

C14H14O3 — CID 11896490

IUPAC(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione
SMILESC[C@H]1CC(=O)C[C@H]2c3ccccc3OC(=O)[C@H]12
InChIInChI=1S/C14H14O3/c1-8-6-9(15)7-11-10-4-2-3-5-12(10)17-14(16)13(8)11/h2-5,8,11,13H,6-7H2,1H3/t8-,11-,13+/m0/s1
InChIKeyANOJDUHFBKNOAI-LJUAHTATSA-N
MW230.26 g/mol
LogP2.30
Rot. Bonds

About (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione

(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione (PubChem CID 11896490) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione.

Molecular Properties

Compound Name(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione
PubChem CID11896490
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione
SMILESC[C@H]1CC(=O)C[C@H]2c3ccccc3OC(=O)[C@H]12
InChIInChI=1S/C14H14O3/c1-8-6-9(15)7-11-10-4-2-3-5-12(10)17-14(16)13(8)11/h2-5,8,11,13H,6-7H2,1H3/t8-,11-,13+/m0/s1
InChIKeyANOJDUHFBKNOAI-LJUAHTATSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione with MolForge

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Related Compounds

(10aR)-8,9-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-6-one
CID 134847630
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
CID 169308199
3,4-diamino-3,4-dihydrochromen-2-one
CID 86031829
ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069
11-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,3b,9b,10-hexahydro-1H-indeno[4,5-c]chromen-4-one
CID 14655750
3-methyl-3H-1-benzofuran-2-one;oxalonitrile
CID 174570179
5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one
CID 70420478
(1R,8S,9R,13R)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98519836
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 10083080

Frequently Asked Questions

What is the IUPAC name of (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione?
The IUPAC name of (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione (CID 11896490) is (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione.
What is the SMILES notation for (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione?
The canonical SMILES for (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione is C[C@H]1CC(=O)C[C@H]2c3ccccc3OC(=O)[C@H]12.
What is the InChIKey of (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione?
The InChIKey is ANOJDUHFBKNOAI-LJUAHTATSA-N. The full InChI is InChI=1S/C14H14O3/c1-8-6-9(15)7-11-10-4-2-3-5-12(10)17-14(16)13(8)11/h2-5,8,11,13H,6-7H2,1H3/t8-,11-,13+/m0/s1.
What are the key properties of (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione?
(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione has a molecular weight of 230.26 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione is sourced from PubChem (CID 11896490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).