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

C10H14O4 — CID 42599538

IUPAC(3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
SMILESC[C@H]1CC[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-WHQQTDPMSA-N
MW198.22 g/mol
LogP0.99
Rot. Bonds

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

(3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one (PubChem CID 42599538) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
PubChem CID42599538
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
SMILESC[C@H]1CC[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-WHQQTDPMSA-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 (3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
The IUPAC name of (3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one (CID 42599538) is (3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one.
What is the SMILES notation for (3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
The canonical SMILES for (3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one is C[C@H]1CC[C@]2(C[C@H]3OC(=O)C[C@H]3O2)O1.
What is the InChIKey of (3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
The InChIKey is XNJDUGALSDZUTA-WHQQTDPMSA-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 (3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one?
(3aR,5S,5'S,6aR)-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 (3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one is sourced from PubChem (CID 42599538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).