[6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate

C23H30O5 — CID 143504040

IUPAC[6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate
SMILESCCc1cc(C)cc(CC)c1C1=C(OC(=O)COC)C2COC(C)CC2C1=O
InChIInChI=1S/C23H30O5/c1-6-15-8-13(3)9-16(7-2)20(15)21-22(25)17-10-14(4)27-11-18(17)23(21)28-19(24)12-26-5/h8-9,14,17-18H,6-7,10-12H2,1-5H3
InChIKeyRLDLHQPMXJKBCY-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.64
Rot. Bonds6

About [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate

[6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate (PubChem CID 143504040) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate
PubChem CID143504040
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate
SMILESCCc1cc(C)cc(CC)c1C1=C(OC(=O)COC)C2COC(C)CC2C1=O
InChIInChI=1S/C23H30O5/c1-6-15-8-13(3)9-16(7-2)20(15)21-22(25)17-10-14(4)27-11-18(17)23(21)28-19(24)12-26-5/h8-9,14,17-18H,6-7,10-12H2,1-5H3
InChIKeyRLDLHQPMXJKBCY-UHFFFAOYSA-N
XLogP3.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate
CID 69179550
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 118296891
2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 67516125
2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 69183422
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione
CID 66954746
4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 67283452
[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate
CID 143758863
3-ethoxy-5-(hydroxymethyl)-2-(2,4,6-trimethylphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 118680669
2-(2-methoxy-5-methylphenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114965714
(3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
CID 58143246
(3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 71179593
(3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 71032839

Frequently Asked Questions

What is the IUPAC name of [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate?
The IUPAC name of [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate (CID 143504040) is [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate.
What is the SMILES notation for [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate?
The canonical SMILES for [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate is CCc1cc(C)cc(CC)c1C1=C(OC(=O)COC)C2COC(C)CC2C1=O.
What is the InChIKey of [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate?
The InChIKey is RLDLHQPMXJKBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-6-15-8-13(3)9-16(7-2)20(15)21-22(25)17-10-14(4)27-11-18(17)23(21)28-19(24)12-26-5/h8-9,14,17-18H,6-7,10-12H2,1-5H3.
What are the key properties of [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate?
[6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate has a molecular weight of 386.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate is sourced from PubChem (CID 143504040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).