(3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione

C24H34O6 — CID 139589831

IUPAC(3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione
SMILESCCCCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@]21CCC=C[C@H]1/C=C/[C@@H]1O[C@H](C)C[C@@H]1O
InChIInChI=1S/C24H34O6/c1-3-4-5-6-10-19-21-20(22(26)29-19)24(23(27)30-21)13-8-7-9-16(24)11-12-18-17(25)14-15(2)28-18/h7,9,11-12,15-21,25H,3-6,8,10,13-14H2,1-2H3/b12-11+/t15-,16+,17+,18+,19-,20+,21+,24+/m1/s1
InChIKeyWDMFLGRPNWGRCQ-RYMDFCTKSA-N
MW418.53 g/mol
LogP3.47
Rot. Bonds7

About (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione

(3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione (PubChem CID 139589831) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione.

Molecular Properties

Compound Name(3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione
PubChem CID139589831
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione
SMILESCCCCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@]21CCC=C[C@H]1/C=C/[C@@H]1O[C@H](C)C[C@@H]1O
InChIInChI=1S/C24H34O6/c1-3-4-5-6-10-19-21-20(22(26)29-19)24(23(27)30-21)13-8-7-9-16(24)11-12-18-17(25)14-15(2)28-18/h7,9,11-12,15-21,25H,3-6,8,10,13-14H2,1-2H3/b12-11+/t15-,16+,17+,18+,19-,20+,21+,24+/m1/s1
InChIKeyWDMFLGRPNWGRCQ-RYMDFCTKSA-N
XLogP3.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione?
The IUPAC name of (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione (CID 139589831) is (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione.
What is the SMILES notation for (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione?
The canonical SMILES for (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione is CCCCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@]21CCC=C[C@H]1/C=C/[C@@H]1O[C@H](C)C[C@@H]1O.
What is the InChIKey of (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione?
The InChIKey is WDMFLGRPNWGRCQ-RYMDFCTKSA-N. The full InChI is InChI=1S/C24H34O6/c1-3-4-5-6-10-19-21-20(22(26)29-19)24(23(27)30-21)13-8-7-9-16(24)11-12-18-17(25)14-15(2)28-18/h7,9,11-12,15-21,25H,3-6,8,10,13-14H2,1-2H3/b12-11+/t15-,16+,17+,18+,19-,20+,21+,24+/m1/s1.
What are the key properties of (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione?
(3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione has a molecular weight of 418.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,3aS,6R,6aR)-6-hexyl-3'-[(E)-2-[(2S,3S,5R)-3-hydroxy-5-methyloxolan-2-yl]ethenyl]spiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,4'-cyclohexene]-2,4-dione is sourced from PubChem (CID 139589831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).