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

C25H34O5 — CID 46207200

IUPAC(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESC=C(C)C(O)CC/C(C)=C/[C@H]1CC(C)=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1
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/h8,10,12-13,20-22,24,26-27H,1,6-7,9,11,14H2,2-5H3/b16-8+/t20-,21-,22?,24-,25+/m0/s1
InChIKeyPSERSZMIRDCBTP-YRYIKYJUSA-N
MW414.54 g/mol
LogP3.93
Rot. Bonds6

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

(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 46207200) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.

Molecular Properties

Compound Name(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID46207200
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESC=C(C)C(O)CC/C(C)=C/[C@H]1CC(C)=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1
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/h8,10,12-13,20-22,24,26-27H,1,6-7,9,11,14H2,2-5H3/b16-8+/t20-,21-,22?,24-,25+/m0/s1
InChIKeyPSERSZMIRDCBTP-YRYIKYJUSA-N
XLogP3.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-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 (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The IUPAC name of (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 46207200) is (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.
What is the SMILES notation for (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The canonical SMILES for (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is C=C(C)C(O)CC/C(C)=C/[C@H]1CC(C)=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1.
What is the InChIKey of (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is PSERSZMIRDCBTP-YRYIKYJUSA-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/h8,10,12-13,20-22,24,26-27H,1,6-7,9,11,14H2,2-5H3/b16-8+/t20-,21-,22?,24-,25+/m0/s1.
What are the key properties of (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
(2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-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 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4'aS,6R,8'aS)-2-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 46207200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).