(1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione

C16H20O5 — CID 101336953

IUPAC(1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione
SMILESCC1(C)OC[C@@H]([C@@H]2C(=O)C(C)(C)C(=O)[C@@]23C=CC(=O)C3)O1
InChIInChI=1S/C16H20O5/c1-14(2)12(18)11(10-8-20-15(3,4)21-10)16(13(14)19)6-5-9(17)7-16/h5-6,10-11H,7-8H2,1-4H3/t10-,11+,16+/m0/s1
InChIKeyUZSITAYLWJFXHN-LYOVBCGYSA-N
MW292.33 g/mol
LogP1.45
Rot. Bonds1

About (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione

(1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione (PubChem CID 101336953) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione.

Molecular Properties

Compound Name(1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione
PubChem CID101336953
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione
SMILESCC1(C)OC[C@@H]([C@@H]2C(=O)C(C)(C)C(=O)[C@@]23C=CC(=O)C3)O1
InChIInChI=1S/C16H20O5/c1-14(2)12(18)11(10-8-20-15(3,4)21-10)16(13(14)19)6-5-9(17)7-16/h5-6,10-11H,7-8H2,1-4H3/t10-,11+,16+/m0/s1
InChIKeyUZSITAYLWJFXHN-LYOVBCGYSA-N
XLogP1.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione?
The IUPAC name of (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione (CID 101336953) is (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione.
What is the SMILES notation for (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione?
The canonical SMILES for (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione is CC1(C)OC[C@@H]([C@@H]2C(=O)C(C)(C)C(=O)[C@@]23C=CC(=O)C3)O1.
What is the InChIKey of (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione?
The InChIKey is UZSITAYLWJFXHN-LYOVBCGYSA-N. The full InChI is InChI=1S/C16H20O5/c1-14(2)12(18)11(10-8-20-15(3,4)21-10)16(13(14)19)6-5-9(17)7-16/h5-6,10-11H,7-8H2,1-4H3/t10-,11+,16+/m0/s1.
What are the key properties of (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione?
(1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione has a molecular weight of 292.33 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethylspiro[4.4]non-8-ene-2,4,7-trione is sourced from PubChem (CID 101336953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).