3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

C20H22O4 — CID 931760

IUPAC3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESO=C1CCCC[C@H]1Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIInChI=1S/C20H22O4/c21-17-8-4-5-9-18(17)23-13-10-11-15-14-6-2-1-3-7-16(14)20(22)24-19(15)12-13/h10-12,18H,1-9H2/t18-/m1/s1
InChIKeyQPCILIIUPIOWGM-GOSISDBHSA-N
MW326.39 g/mol
LogP3.95
Rot. Bonds2

About 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (PubChem CID 931760) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.

Molecular Properties

Compound Name3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
PubChem CID931760
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESO=C1CCCC[C@H]1Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIInChI=1S/C20H22O4/c21-17-8-4-5-9-18(17)23-13-10-11-15-14-6-2-1-3-7-16(14)20(22)24-19(15)12-13/h10-12,18H,1-9H2/t18-/m1/s1
InChIKeyQPCILIIUPIOWGM-GOSISDBHSA-N
XLogP3.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-2-oxocyclohexyl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2270432
4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 854707
7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 853117
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 122188146
(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate
CID 73213114
6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2888594
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
7-(oxiran-2-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 13005005
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
CID 15714359

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The IUPAC name of 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (CID 931760) is 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.
What is the SMILES notation for 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The canonical SMILES for 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is O=C1CCCC[C@H]1Oc1ccc2c3c(c(=O)oc2c1)CCCCC3.
What is the InChIKey of 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The InChIKey is QPCILIIUPIOWGM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22O4/c21-17-8-4-5-9-18(17)23-13-10-11-15-14-6-2-1-3-7-16(14)20(22)24-19(15)12-13/h10-12,18H,1-9H2/t18-/m1/s1.
What are the key properties of 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one has a molecular weight of 326.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is sourced from PubChem (CID 931760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).