[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate

C24H30O5 — CID 69179550

IUPAC[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate
SMILESCCc1cc(C)cc(CC)c1C1=C(OC(C)=O)C2CC(C3OCCO3)CC2C1=O
InChIInChI=1S/C24H30O5/c1-5-15-9-13(3)10-16(6-2)20(15)21-22(26)18-11-17(24-27-7-8-28-24)12-19(18)23(21)29-14(4)25/h9-10,17-19,24H,5-8,11-12H2,1-4H3
InChIKeyMUPUBANGVSSRNS-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.99
Rot. Bonds5

About [2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate

[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate (PubChem CID 69179550) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate.

Molecular Properties

Compound Name[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate
PubChem CID69179550
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate
SMILESCCc1cc(C)cc(CC)c1C1=C(OC(C)=O)C2CC(C3OCCO3)CC2C1=O
InChIInChI=1S/C24H30O5/c1-5-15-9-13(3)10-16(6-2)20(15)21-22(26)18-11-17(24-27-7-8-28-24)12-19(18)23(21)29-14(4)25/h9-10,17-19,24H,5-8,11-12H2,1-4H3
InChIKeyMUPUBANGVSSRNS-UHFFFAOYSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate?
The IUPAC name of [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) is [2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate.
What is the SMILES notation for [2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate?
The canonical SMILES for [2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate is CCc1cc(C)cc(CC)c1C1=C(OC(C)=O)C2CC(C3OCCO3)CC2C1=O.
What is the InChIKey of [2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate?
The InChIKey is MUPUBANGVSSRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-5-15-9-13(3)10-16(6-2)20(15)21-22(26)18-11-17(24-27-7-8-28-24)12-19(18)23(21)29-14(4)25/h9-10,17-19,24H,5-8,11-12H2,1-4H3.
What are the key properties of [2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate?
[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate has a molecular weight of 398.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate is sourced from PubChem (CID 69179550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).