(1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione

C14H16O4 — CID 10848139

IUPAC(1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione
SMILESCC1OC2(C=CC1=O)C[C@]1(C)O[C@@]2(C)C=CC1=O
InChIInChI=1S/C14H16O4/c1-9-10(15)4-7-14(17-9)8-12(2)11(16)5-6-13(14,3)18-12/h4-7,9H,8H2,1-3H3/t9?,12-,13-,14?/m0/s1
InChIKeyWUFYTHMJZGSZDC-XBNWETJKSA-N
MW248.28 g/mol
LogP1.35
Rot. Bonds

About (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione

(1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione (PubChem CID 10848139) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione.

Molecular Properties

Compound Name(1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione
PubChem CID10848139
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione
SMILESCC1OC2(C=CC1=O)C[C@]1(C)O[C@@]2(C)C=CC1=O
InChIInChI=1S/C14H16O4/c1-9-10(15)4-7-14(17-9)8-12(2)11(16)5-6-13(14,3)18-12/h4-7,9H,8H2,1-3H3/t9?,12-,13-,14?/m0/s1
InChIKeyWUFYTHMJZGSZDC-XBNWETJKSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione with MolForge

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Related Compounds

(1R,5R,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031646
6-Ethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031647
6-Ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031644
(1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031645
(1S,5S,6S)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102579613
(1R,5S,6S)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 129404103

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione?
The IUPAC name of (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione (CID 10848139) is (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione.
What is the SMILES notation for (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione?
The canonical SMILES for (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione is CC1OC2(C=CC1=O)C[C@]1(C)O[C@@]2(C)C=CC1=O.
What is the InChIKey of (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione?
The InChIKey is WUFYTHMJZGSZDC-XBNWETJKSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-10(15)4-7-14(17-9)8-12(2)11(16)5-6-13(14,3)18-12/h4-7,9H,8H2,1-3H3/t9?,12-,13-,14?/m0/s1.
What are the key properties of (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione?
(1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione has a molecular weight of 248.28 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione is sourced from PubChem (CID 10848139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).