(3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one

C10H14O4 — CID 137287651

IUPAC(3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
SMILESCC1CC[C@@]2(C[C@@H]3OC(=O)C[C@@H]3O2)O1
InChIInChI=1S/C10H14O4/c1-6-2-3-10(13-6)5-8-7(14-10)4-9(11)12-8/h6-8H,2-5H2,1H3/t6?,7-,8-,10+/m0/s1
InChIKeyXNJDUGALSDZUTA-YUIXYCCVSA-N
MW198.22 g/mol
LogP0.99
Rot. Bonds

About (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one

(3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one (PubChem CID 137287651) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
PubChem CID137287651
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
SMILESCC1CC[C@@]2(C[C@@H]3OC(=O)C[C@@H]3O2)O1
InChIInChI=1S/C10H14O4/c1-6-2-3-10(13-6)5-8-7(14-10)4-9(11)12-8/h6-8H,2-5H2,1H3/t6?,7-,8-,10+/m0/s1
InChIKeyXNJDUGALSDZUTA-YUIXYCCVSA-N
XLogP0.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
The IUPAC name of (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one (CID 137287651) is (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one.
What is the SMILES notation for (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
The canonical SMILES for (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one is CC1CC[C@@]2(C[C@@H]3OC(=O)C[C@@H]3O2)O1.
What is the InChIKey of (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
The InChIKey is XNJDUGALSDZUTA-YUIXYCCVSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-2-3-10(13-6)5-8-7(14-10)4-9(11)12-8/h6-8H,2-5H2,1H3/t6?,7-,8-,10+/m0/s1.
What are the key properties of (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
(3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one has a molecular weight of 198.22 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one is sourced from PubChem (CID 137287651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).