(3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one

C17H26O5 — CID 102275970

IUPAC(3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one
SMILESCCCC(=O)CC[C@@H]1CC[C@@]2(C[C@@H]3OC(=O)C(C)(C)[C@@H]3O2)O1
InChIInChI=1S/C17H26O5/c1-4-5-11(18)6-7-12-8-9-17(21-12)10-13-14(22-17)16(2,3)15(19)20-13/h12-14H,4-10H2,1-3H3/t12-,13+,14-,17-/m1/s1
InChIKeyVSQDCUDZISJHTP-UMPJEAMMSA-N
MW310.39 g/mol
LogP2.75
Rot. Bonds5

About (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one

(3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one (PubChem CID 102275970) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one
PubChem CID102275970
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one
SMILESCCCC(=O)CC[C@@H]1CC[C@@]2(C[C@@H]3OC(=O)C(C)(C)[C@@H]3O2)O1
InChIInChI=1S/C17H26O5/c1-4-5-11(18)6-7-12-8-9-17(21-12)10-13-14(22-17)16(2,3)15(19)20-13/h12-14H,4-10H2,1-3H3/t12-,13+,14-,17-/m1/s1
InChIKeyVSQDCUDZISJHTP-UMPJEAMMSA-N
XLogP2.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one?
The IUPAC name of (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one (CID 102275970) is (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one.
What is the SMILES notation for (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one?
The canonical SMILES for (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one is CCCC(=O)CC[C@@H]1CC[C@@]2(C[C@@H]3OC(=O)C(C)(C)[C@@H]3O2)O1.
What is the InChIKey of (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one?
The InChIKey is VSQDCUDZISJHTP-UMPJEAMMSA-N. The full InChI is InChI=1S/C17H26O5/c1-4-5-11(18)6-7-12-8-9-17(21-12)10-13-14(22-17)16(2,3)15(19)20-13/h12-14H,4-10H2,1-3H3/t12-,13+,14-,17-/m1/s1.
What are the key properties of (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one?
(3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one has a molecular weight of 310.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5'R,6aS)-3,3-dimethyl-5'-(3-oxohexyl)spiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,2'-oxolane]-2-one is sourced from PubChem (CID 102275970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).