(1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione

C13H16O6 — CID 24853884

IUPAC(1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione
SMILESC[C@@H]1C[C@@H]2O[C@@H]2/C=C\[C@]2(CC(=O)O1)C[C@@H](O)C(=O)O2
InChIInChI=1S/C13H16O6/c1-7-4-10-9(18-10)2-3-13(6-11(15)17-7)5-8(14)12(16)19-13/h2-3,7-10,14H,4-6H2,1H3/b3-2-/t7-,8-,9-,10+,13-/m1/s1
InChIKeyMPBXBRPXWNZKJE-VPHIQXKFSA-N
MW268.26 g/mol
LogP0.08
Rot. Bonds

About (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione

(1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione (PubChem CID 24853884) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione.

Molecular Properties

Compound Name(1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione
PubChem CID24853884
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione
SMILESC[C@@H]1C[C@@H]2O[C@@H]2/C=C\[C@]2(CC(=O)O1)C[C@@H](O)C(=O)O2
InChIInChI=1S/C13H16O6/c1-7-4-10-9(18-10)2-3-13(6-11(15)17-7)5-8(14)12(16)19-13/h2-3,7-10,14H,4-6H2,1H3/b3-2-/t7-,8-,9-,10+,13-/m1/s1
InChIKeyMPBXBRPXWNZKJE-VPHIQXKFSA-N
XLogP0.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione?
The IUPAC name of (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione (CID 24853884) is (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione.
What is the SMILES notation for (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione?
The canonical SMILES for (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione is C[C@@H]1C[C@@H]2O[C@@H]2/C=C\[C@]2(CC(=O)O1)C[C@@H](O)C(=O)O2.
What is the InChIKey of (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione?
The InChIKey is MPBXBRPXWNZKJE-VPHIQXKFSA-N. The full InChI is InChI=1S/C13H16O6/c1-7-4-10-9(18-10)2-3-13(6-11(15)17-7)5-8(14)12(16)19-13/h2-3,7-10,14H,4-6H2,1H3/b3-2-/t7-,8-,9-,10+,13-/m1/s1.
What are the key properties of (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione?
(1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione has a molecular weight of 268.26 g/mol, XLogP of 0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione is sourced from PubChem (CID 24853884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).