(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate

C17H16O6 — CID 854332

IUPAC(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C17H16O6/c1-9(18)21-11-7-14(22-10(2)19)16-12-5-3-4-6-13(12)17(20)23-15(16)8-11/h7-8H,3-6H2,1-2H3
InChIKeyPLLGDMBVGDJBGT-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.52
Rot. Bonds2

About (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate

(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate (PubChem CID 854332) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
PubChem CID854332
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C17H16O6/c1-9(18)21-11-7-14(22-10(2)19)16-12-5-3-4-6-13(12)17(20)23-15(16)8-11/h7-8H,3-6H2,1-2H3
InChIKeyPLLGDMBVGDJBGT-UHFFFAOYSA-N
XLogP2.52
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2277193
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate
CID 7077000
[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate
CID 10982355
5-methyl-4-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 1312855
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 701957
(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate
CID 13167346
3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1187308
7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3439552
methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 854485
methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate?
The IUPAC name of (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate (CID 854332) is (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate.
What is the SMILES notation for (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate?
The canonical SMILES for (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate is CC(=O)Oc1cc(OC(C)=O)c2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate?
The InChIKey is PLLGDMBVGDJBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-9(18)21-11-7-14(22-10(2)19)16-12-5-3-4-6-13(12)17(20)23-15(16)8-11/h7-8H,3-6H2,1-2H3.
What are the key properties of (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate?
(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate has a molecular weight of 316.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate is sourced from PubChem (CID 854332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).