[(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate

C32H40O6S — CID 123231980

IUPAC[(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate
SMILESCC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(COS(=O)(=O)c3ccc(C)cc3)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C32H40O6S/c1-21(2)8-7-9-23(4)14-27-15-24(5)18-32(37-27)19-26(29-17-30(33)25(6)16-31(29)38-32)20-36-39(34,35)28-12-10-22(3)11-13-28/h8,10-14,16,18-19,27,29,31H,7,9,15,17,20H2,1-6H3/t27-,29-,31-,32+/m1/s1
InChIKeyGTOIVAPJEHKFPZ-GQKTWZMCSA-N
MW552.73 g/mol
LogP6.69
Rot. Bonds8

About [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate

[(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate (PubChem CID 123231980) has the molecular formula C32H40O6S and a molecular weight of 552.73 g/mol. Its IUPAC name is [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate
PubChem CID123231980
Molecular FormulaC32H40O6S
Molecular Weight552.73 g/mol
Exact Mass552.25
IUPAC Name[(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate
SMILESCC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(COS(=O)(=O)c3ccc(C)cc3)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C32H40O6S/c1-21(2)8-7-9-23(4)14-27-15-24(5)18-32(37-27)19-26(29-17-30(33)25(6)16-31(29)38-32)20-36-39(34,35)28-12-10-22(3)11-13-28/h8,10-14,16,18-19,27,29,31H,7,9,15,17,20H2,1-6H3/t27-,29-,31-,32+/m1/s1
InChIKeyGTOIVAPJEHKFPZ-GQKTWZMCSA-N
XLogP6.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate (CID 123231980) is [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate is CC(C)=CCCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(COS(=O)(=O)c3ccc(C)cc3)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1.
What is the InChIKey of [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is GTOIVAPJEHKFPZ-GQKTWZMCSA-N. The full InChI is InChI=1S/C32H40O6S/c1-21(2)8-7-9-23(4)14-27-15-24(5)18-32(37-27)19-26(29-17-30(33)25(6)16-31(29)38-32)20-36-39(34,35)28-12-10-22(3)11-13-28/h8,10-14,16,18-19,27,29,31H,7,9,15,17,20H2,1-6H3/t27-,29-,31-,32+/m1/s1.
What are the key properties of [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate?
[(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 552.73 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4'aR,6S,8'aR)-2-(2,6-dimethylhepta-1,5-dienyl)-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 123231980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).