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

C25H34O5 — CID 71579367

IUPAC(2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-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)CCC(=O)C(C)C)C1
InChIInChI=1S/C25H34O5/c1-15(2)22(27)7-6-16(3)8-20-9-17(4)12-25(29-20)13-19(14-26)21-11-23(28)18(5)10-24(21)30-25/h8,10,12-13,15,20-21,24,26H,6-7,9,11,14H2,1-5H3/b16-8+/t20-,21-,24-,25+/m1/s1
InChIKeyADVQUGFWSPNWGG-MMHRJDEDSA-N
MW414.54 g/mol
LogP4.22
Rot. Bonds6

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

(2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 71579367) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-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-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID71579367
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-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)CCC(=O)C(C)C)C1
InChIInChI=1S/C25H34O5/c1-15(2)22(27)7-6-16(3)8-20-9-17(4)12-25(29-20)13-19(14-26)21-11-23(28)18(5)10-24(21)30-25/h8,10,12-13,15,20-21,24,26H,6-7,9,11,14H2,1-5H3/b16-8+/t20-,21-,24-,25+/m1/s1
InChIKeyADVQUGFWSPNWGG-MMHRJDEDSA-N
XLogP4.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-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-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 71579367) is (2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-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-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-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-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-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)CCC(=O)C(C)C)C1.
What is the InChIKey of (2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is ADVQUGFWSPNWGG-MMHRJDEDSA-N. The full InChI is InChI=1S/C25H34O5/c1-15(2)22(27)7-6-16(3)8-20-9-17(4)12-25(29-20)13-19(14-26)21-11-23(28)18(5)10-24(21)30-25/h8,10,12-13,15,20-21,24,26H,6-7,9,11,14H2,1-5H3/b16-8+/t20-,21-,24-,25+/m1/s1.
What are the key properties of (2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
(2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 414.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'aR,6S,8'aR)-2-[(E)-2,6-dimethyl-5-oxohept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 71579367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).