(5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione

C16H20O6 — CID 11098875

IUPAC(5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione
SMILESO=C1C/C=C\CC(=O)[C@@H]([C@@H]2COC3(CCCCC3)O2)OC1=O
InChIInChI=1S/C16H20O6/c17-11-6-2-3-7-12(18)15(19)21-14(11)13-10-20-16(22-13)8-4-1-5-9-16/h2-3,13-14H,1,4-10H2/b3-2-/t13-,14-/m0/s1
InChIKeyOZPLVXURRXIRLQ-PQXPCTDFSA-N
MW308.33 g/mol
LogP1.46
Rot. Bonds1

About (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione

(5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione (PubChem CID 11098875) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione.

Molecular Properties

Compound Name(5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione
PubChem CID11098875
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione
SMILESO=C1C/C=C\CC(=O)[C@@H]([C@@H]2COC3(CCCCC3)O2)OC1=O
InChIInChI=1S/C16H20O6/c17-11-6-2-3-7-12(18)15(19)21-14(11)13-10-20-16(22-13)8-4-1-5-9-16/h2-3,13-14H,1,4-10H2/b3-2-/t13-,14-/m0/s1
InChIKeyOZPLVXURRXIRLQ-PQXPCTDFSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 101416561
(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-trimethylsilyloxy-4,7-dihydro-3H-oxonine-2,8-dione
CID 10970991
(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione
CID 11120458
dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 11988481
ethyl (4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carboxylate
CID 53247803
diethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 101416563
dipropan-2-yl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 101416566

Frequently Asked Questions

What is the IUPAC name of (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione?
The IUPAC name of (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione (CID 11098875) is (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione.
What is the SMILES notation for (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione?
The canonical SMILES for (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione is O=C1C/C=C\CC(=O)[C@@H]([C@@H]2COC3(CCCCC3)O2)OC1=O.
What is the InChIKey of (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione?
The InChIKey is OZPLVXURRXIRLQ-PQXPCTDFSA-N. The full InChI is InChI=1S/C16H20O6/c17-11-6-2-3-7-12(18)15(19)21-14(11)13-10-20-16(22-13)8-4-1-5-9-16/h2-3,13-14H,1,4-10H2/b3-2-/t13-,14-/m0/s1.
What are the key properties of (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione?
(5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione has a molecular weight of 308.33 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4,7-dihydrooxonine-2,3,8-trione is sourced from PubChem (CID 11098875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).