(3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione

C15H22O6 — CID 46223444

IUPAC(3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)C1(CCC(=O)O1)[C@]2(C)O
InChIInChI=1S/C15H22O6/c1-8-9-4-6-13(2,18)15(7-5-10(16)21-15)14(3,19)11(9)20-12(8)17/h8-9,11,18-19H,4-7H2,1-3H3/t8-,9-,11+,13+,14+,15?/m0/s1
InChIKeyOOVPUQLRCZYQEA-KAYBLNBZSA-N
MW298.34 g/mol
LogP0.54
Rot. Bonds

About (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione

(3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione (PubChem CID 46223444) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
PubChem CID46223444
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)C1(CCC(=O)O1)[C@]2(C)O
InChIInChI=1S/C15H22O6/c1-8-9-4-6-13(2,18)15(7-5-10(16)21-15)14(3,19)11(9)20-12(8)17/h8-9,11,18-19H,4-7H2,1-3H3/t8-,9-,11+,13+,14+,15?/m0/s1
InChIKeyOOVPUQLRCZYQEA-KAYBLNBZSA-N
XLogP0.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione?
The IUPAC name of (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione (CID 46223444) is (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione.
What is the SMILES notation for (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione?
The canonical SMILES for (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione is C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)C1(CCC(=O)O1)[C@]2(C)O.
What is the InChIKey of (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione?
The InChIKey is OOVPUQLRCZYQEA-KAYBLNBZSA-N. The full InChI is InChI=1S/C15H22O6/c1-8-9-4-6-13(2,18)15(7-5-10(16)21-15)14(3,19)11(9)20-12(8)17/h8-9,11,18-19H,4-7H2,1-3H3/t8-,9-,11+,13+,14+,15?/m0/s1.
What are the key properties of (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione?
(3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione has a molecular weight of 298.34 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,8R,8aR)-6,8-dihydroxy-3,6,8-trimethylspiro[3a,4,5,8a-tetrahydro-3H-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione is sourced from PubChem (CID 46223444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).