(2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

C25H34O6 — CID 71579366

IUPAC(2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCC1=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O[C@H](/C=C(\C)C/C=C/C(C)(C)OO)C1
InChIInChI=1S/C25H34O6/c1-16(7-6-8-24(4,5)31-28)9-20-10-17(2)13-25(29-20)14-19(15-26)21-12-22(27)18(3)11-23(21)30-25/h6,8-9,11,13-14,20-21,23,26,28H,7,10,12,15H2,1-5H3/b8-6+,16-9+/t20-,21-,23-,25+/m1/s1
InChIKeyWTBRDXOTECDHCP-VJWRZOPTSA-N
MW430.54 g/mol
LogP4.43
Rot. Bonds6

About (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

(2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 71579366) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.

Molecular Properties

Compound Name(2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID71579366
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCC1=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O[C@H](/C=C(\C)C/C=C/C(C)(C)OO)C1
InChIInChI=1S/C25H34O6/c1-16(7-6-8-24(4,5)31-28)9-20-10-17(2)13-25(29-20)14-19(15-26)21-12-22(27)18(3)11-23(21)30-25/h6,8-9,11,13-14,20-21,23,26,28H,7,10,12,15H2,1-5H3/b8-6+,16-9+/t20-,21-,23-,25+/m1/s1
InChIKeyWTBRDXOTECDHCP-VJWRZOPTSA-N
XLogP4.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one with MolForge

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Related Compounds

Phorbaketal H
CID 71579370
Phorbaketal A
CID 44605826
Phorbaketal E
CID 71579367
(2S,4'aR,6R,8'aR)-2-[(1S)-1-bromo-4-(3,3-dimethyloxiran-2-yl)-2-methylidenebutyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 91666688
(2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 118710437
(2S,4'aR,6S,8'aR)-2-[(1E,5R)-5-hydroperoxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 118710438
Phorbaketal D
CID 71578202
[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] acetate
CID 168289219
Alotaketal A
CID 44542224
Alotaketal B
CID 44542223
2-(6-hydroxy-2,6-dimethylhepta-1,4-dienyl)-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
CID 76782891
SARS-CoV-2-IN-40
CID 168475852

Frequently Asked Questions

What is the IUPAC name of (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The IUPAC name of (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 71579366) is (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.
What is the SMILES notation for (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The canonical SMILES for (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is CC1=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O[C@H](/C=C(\C)C/C=C/C(C)(C)OO)C1.
What is the InChIKey of (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is WTBRDXOTECDHCP-VJWRZOPTSA-N. The full InChI is InChI=1S/C25H34O6/c1-16(7-6-8-24(4,5)31-28)9-20-10-17(2)13-25(29-20)14-19(15-26)21-12-22(27)18(3)11-23(21)30-25/h6,8-9,11,13-14,20-21,23,26,28H,7,10,12,15H2,1-5H3/b8-6+,16-9+/t20-,21-,23-,25+/m1/s1.
What are the key properties of (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
(2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 430.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'aR,6S,8'aR)-2-[(1E,4E)-6-hydroperoxy-2,6-dimethylhepta-1,4-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 71579366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).