(4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione

C14H18O7 — CID 164889034

IUPAC(4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione
SMILESO=C1CCCCC(=O)[C@H]2CC3(OCCO3)C(=O)O[C@@H]2CO1
InChIInChI=1S/C14H18O7/c15-10-3-1-2-4-12(16)18-8-11-9(10)7-14(13(17)21-11)19-5-6-20-14/h9,11H,1-8H2/t9-,11-/m1/s1
InChIKeyUXDMENFHFSLOLA-MWLCHTKSSA-N
MW298.29 g/mol
LogP0.35
Rot. Bonds

About (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione

(4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione (PubChem CID 164889034) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione.

Molecular Properties

Compound Name(4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione
PubChem CID164889034
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione
SMILESO=C1CCCCC(=O)[C@H]2CC3(OCCO3)C(=O)O[C@@H]2CO1
InChIInChI=1S/C14H18O7/c15-10-3-1-2-4-12(16)18-8-11-9(10)7-14(13(17)21-11)19-5-6-20-14/h9,11H,1-8H2/t9-,11-/m1/s1
InChIKeyUXDMENFHFSLOLA-MWLCHTKSSA-N
XLogP0.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione?
The IUPAC name of (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione (CID 164889034) is (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione.
What is the SMILES notation for (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione?
The canonical SMILES for (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione is O=C1CCCCC(=O)[C@H]2CC3(OCCO3)C(=O)O[C@@H]2CO1.
What is the InChIKey of (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione?
The InChIKey is UXDMENFHFSLOLA-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H18O7/c15-10-3-1-2-4-12(16)18-8-11-9(10)7-14(13(17)21-11)19-5-6-20-14/h9,11H,1-8H2/t9-,11-/m1/s1.
What are the key properties of (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione?
(4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione has a molecular weight of 298.29 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione is sourced from PubChem (CID 164889034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).