(3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione

C21H28O6 — CID 162946398

IUPAC(3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione
SMILESC=C(C)[C@@H]1C[C@]2(C[C@@H]3C(C)(C)OC(=O)[C@]3(C)C2=O)C(=O)O[C@@H]1C(=O)C(C)C
InChIInChI=1S/C21H28O6/c1-10(2)12-8-21(18(25)26-15(12)14(22)11(3)4)9-13-19(5,6)27-17(24)20(13,7)16(21)23/h11-13,15H,1,8-9H2,2-7H3/t12-,13+,15-,20-,21+/m0/s1
InChIKeyNYSFQARLDYWGHP-WQHXYKAISA-N
MW376.45 g/mol
LogP2.64
Rot. Bonds3

About (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione

(3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione (PubChem CID 162946398) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione.

Molecular Properties

Compound Name(3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione
PubChem CID162946398
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione
SMILESC=C(C)[C@@H]1C[C@]2(C[C@@H]3C(C)(C)OC(=O)[C@]3(C)C2=O)C(=O)O[C@@H]1C(=O)C(C)C
InChIInChI=1S/C21H28O6/c1-10(2)12-8-21(18(25)26-15(12)14(22)11(3)4)9-13-19(5,6)27-17(24)20(13,7)16(21)23/h11-13,15H,1,8-9H2,2-7H3/t12-,13+,15-,20-,21+/m0/s1
InChIKeyNYSFQARLDYWGHP-WQHXYKAISA-N
XLogP2.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione?
The IUPAC name of (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione (CID 162946398) is (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione.
What is the SMILES notation for (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione?
The canonical SMILES for (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione is C=C(C)[C@@H]1C[C@]2(C[C@@H]3C(C)(C)OC(=O)[C@]3(C)C2=O)C(=O)O[C@@H]1C(=O)C(C)C.
What is the InChIKey of (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione?
The InChIKey is NYSFQARLDYWGHP-WQHXYKAISA-N. The full InChI is InChI=1S/C21H28O6/c1-10(2)12-8-21(18(25)26-15(12)14(22)11(3)4)9-13-19(5,6)27-17(24)20(13,7)16(21)23/h11-13,15H,1,8-9H2,2-7H3/t12-,13+,15-,20-,21+/m0/s1.
What are the key properties of (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione?
(3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione has a molecular weight of 376.45 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione is sourced from PubChem (CID 162946398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).