acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C38H40O11 — CID 161074046

IUPACacetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC(=O)OC(C)=O.CC(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)CC2.CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C19H20O5.C15H14O3.C4H6O3/c1-11(20)22-17-14-8-6-5-7-13(14)16-15(18(17)23-12(2)21)9-10-19(3,4)24-16;1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15;1-3(5)7-4(2)6/h5-8H,9-10H2,1-4H3;3-6H,7-8H2,1-2H3;1-2H3
InChIKeyUFAKOXHRQYOSSG-UHFFFAOYSA-N
MW672.73 g/mol
LogP6.64
Rot. Bonds2

About acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 161074046) has the molecular formula C38H40O11 and a molecular weight of 672.73 g/mol. Its IUPAC name is acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Nameacetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID161074046
Molecular FormulaC38H40O11
Molecular Weight672.73 g/mol
Exact Mass672.26
IUPAC Nameacetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC(=O)OC(C)=O.CC(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)CC2.CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C19H20O5.C15H14O3.C4H6O3/c1-11(20)22-17-14-8-6-5-7-13(14)16-15(18(17)23-12(2)21)9-10-19(3,4)24-16;1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15;1-3(5)7-4(2)6/h5-8H,9-10H2,1-4H3;3-6H,7-8H2,1-2H3;1-2H3
InChIKeyUFAKOXHRQYOSSG-UHFFFAOYSA-N
XLogP6.64
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate
CID 162236159
(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate
CID 58601418
(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate
CID 143187483
(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride
CID 162043840
6-(hydroxymethylimino)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-one
CID 123907391
(2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91188107
(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 12991922
2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
CID 162656091
2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate
CID 147345642
2,2-dimethyl-4-methylidene-3H-benzo[g][1]benzofuran-5-one
CID 89284189
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 161074046) is acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC(=O)OC(C)=O.CC(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)CC2.CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O.
What is the InChIKey of acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is UFAKOXHRQYOSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5.C15H14O3.C4H6O3/c1-11(20)22-17-14-8-6-5-7-13(14)16-15(18(17)23-12(2)21)9-10-19(3,4)24-16;1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15;1-3(5)7-4(2)6/h5-8H,9-10H2,1-4H3;3-6H,7-8H2,1-2H3;1-2H3.
What are the key properties of acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 672.73 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 161074046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).