[(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate

C23H32O6 — CID 10960459

IUPAC[(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1CC(C)(C)[C@H](CCC2(C)OCCO2)C1=O)C1(C)C=CC(=O)C=C1
InChIInChI=1S/C23H32O6/c1-15(24)29-20(22(4)9-6-16(25)7-10-22)17-14-21(2,3)18(19(17)26)8-11-23(5)27-12-13-28-23/h6-7,9-10,17-18,20H,8,11-14H2,1-5H3/t17-,18+,20-/m0/s1
InChIKeyQGRRDNNHTHQHGN-NSHGMRRFSA-N
MW404.50 g/mol
LogP3.39
Rot. Bonds6

About [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate

[(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate (PubChem CID 10960459) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate.

Molecular Properties

Compound Name[(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate
PubChem CID10960459
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1CC(C)(C)[C@H](CCC2(C)OCCO2)C1=O)C1(C)C=CC(=O)C=C1
InChIInChI=1S/C23H32O6/c1-15(24)29-20(22(4)9-6-16(25)7-10-22)17-14-21(2,3)18(19(17)26)8-11-23(5)27-12-13-28-23/h6-7,9-10,17-18,20H,8,11-14H2,1-5H3/t17-,18+,20-/m0/s1
InChIKeyQGRRDNNHTHQHGN-NSHGMRRFSA-N
XLogP3.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate?
The IUPAC name of [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate (CID 10960459) is [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate.
What is the SMILES notation for [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate?
The canonical SMILES for [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate is CC(=O)O[C@@H]([C@H]1CC(C)(C)[C@H](CCC2(C)OCCO2)C1=O)C1(C)C=CC(=O)C=C1.
What is the InChIKey of [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate?
The InChIKey is QGRRDNNHTHQHGN-NSHGMRRFSA-N. The full InChI is InChI=1S/C23H32O6/c1-15(24)29-20(22(4)9-6-16(25)7-10-22)17-14-21(2,3)18(19(17)26)8-11-23(5)27-12-13-28-23/h6-7,9-10,17-18,20H,8,11-14H2,1-5H3/t17-,18+,20-/m0/s1.
What are the key properties of [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate?
[(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate has a molecular weight of 404.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(1R,3S)-4,4-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxocyclopentyl]-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)methyl] acetate is sourced from PubChem (CID 10960459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).