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

C20H28O8 — CID 139091092

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.C[C@H]1CC[C@]2(C[C@H]3OC(=O)C[C@H]3O2)O1
InChIInChI=1S/2C10H14O4/c2*1-6-2-3-10(13-6)5-8-7(14-10)4-9(11)12-8/h2*6-8H,2-5H2,1H3/t2*6-,7+,8+,10-/m00/s1
InChIKeyRDZQWOCZXGXTBA-GZTGIGAASA-N
MW396.44 g/mol
LogP1.97
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 139091092) has the molecular formula C20H28O8 and a molecular weight of 396.44 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 CID139091092
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
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.C[C@H]1CC[C@]2(C[C@H]3OC(=O)C[C@H]3O2)O1
InChIInChI=1S/2C10H14O4/c2*1-6-2-3-10(13-6)5-8-7(14-10)4-9(11)12-8/h2*6-8H,2-5H2,1H3/t2*6-,7+,8+,10-/m00/s1
InChIKeyRDZQWOCZXGXTBA-GZTGIGAASA-N
XLogP1.97
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

Cephalosporolide F
CID 42599539
Cephalosporolide E
CID 42599540
(3aR,5S,5'R,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
CID 162883579
(3aR,5S,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
CID 42599538
(3aR,5R,5'S,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
CID 42599901
(3aS,5R,6aS)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
CID 137287651
ethyl-5,7,8-tri-O-acetyl-2-deoxy-alpha-D-erythro-L-arabino-oct-3-ulofuranosid-1,4-lactone
CID 139056507
(3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 157457818
(6S)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 157489176
Ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate;ethyl 3-[2-methyl-4-(2-methyl-2-nonyl-1,3-dioxolan-4-yl)-1,3-dioxolan-2-yl]propanoate;hydron;2-methyl-4-(2-methyl-2-nonyl-1,3-dioxolan-4-yl)-2-nonyl-1,3-dioxolane;undecan-2-one
CID 160408450
2,3-Bis[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 2-[5-[(5-ethyl-2-oxo-1,3-dioxolan-4-yl)methyl]-2-oxo-1,3-dioxolan-4-yl]acetate
CID 169079282
2,3-Bis[[2-[5-[(5-ethyl-2-oxo-1,3-dioxolan-4-yl)methyl]-2-oxo-1,3-dioxolan-4-yl]acetyl]oxy]propyl 2-[5-[(5-ethyl-2-oxo-1,3-dioxolan-4-yl)methyl]-2-oxo-1,3-dioxolan-4-yl]acetate
CID 169079286

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 139091092) 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.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 RDZQWOCZXGXTBA-GZTGIGAASA-N. The full InChI is InChI=1S/2C10H14O4/c2*1-6-2-3-10(13-6)5-8-7(14-10)4-9(11)12-8/h2*6-8H,2-5H2,1H3/t2*6-,7+,8+,10-/m00/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 396.44 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 8 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 139091092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).