(3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one

C11H16O3 — CID 155934540

IUPAC(3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one
SMILESC[C@]12OC(=O)C[C@H]1CCC1(CCC1)O2
InChIInChI=1S/C11H16O3/c1-10-8(7-9(12)13-10)3-6-11(14-10)4-2-5-11/h8H,2-7H2,1H3/t8-,10-/m1/s1
InChIKeyXURPYLMTVVQNSG-PSASIEDQSA-N
MW196.25 g/mol
LogP2.00
Rot. Bonds

About (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one

(3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one (PubChem CID 155934540) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name(3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one
PubChem CID155934540
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one
SMILESC[C@]12OC(=O)C[C@H]1CCC1(CCC1)O2
InChIInChI=1S/C11H16O3/c1-10-8(7-9(12)13-10)3-6-11(14-10)4-2-5-11/h8H,2-7H2,1H3/t8-,10-/m1/s1
InChIKeyXURPYLMTVVQNSG-PSASIEDQSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one with MolForge

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Related Compounds

ethyl (5R,9S)-1,6-dioxaspiro[4.5]decane-9-carboxylate
CID 101378579

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one?
The IUPAC name of (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one (CID 155934540) is (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one.
What is the SMILES notation for (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one?
The canonical SMILES for (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one is C[C@]12OC(=O)C[C@H]1CCC1(CCC1)O2.
What is the InChIKey of (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one?
The InChIKey is XURPYLMTVVQNSG-PSASIEDQSA-N. The full InChI is InChI=1S/C11H16O3/c1-10-8(7-9(12)13-10)3-6-11(14-10)4-2-5-11/h8H,2-7H2,1H3/t8-,10-/m1/s1.
What are the key properties of (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one?
(3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-methylspiro[3,3a,4,5-tetrahydrofuro[2,3-b]pyran-6,1'-cyclobutane]-2-one is sourced from PubChem (CID 155934540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).