[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate

C29H40O5 — CID 46207176

IUPAC[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate
SMILESCCCC(=O)OCC1=C[C@@]2(C=C(C)C[C@H](/C=C(\C)CCC=C(C)C)O2)O[C@H]2C=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C29H40O5/c1-7-9-28(31)32-18-23-17-29(34-27-14-22(6)26(30)15-25(23)27)16-21(5)13-24(33-29)12-20(4)11-8-10-19(2)3/h10,12,14,16-17,24-25,27H,7-9,11,13,15,18H2,1-6H3/b20-12+/t24-,25-,27-,29+/m0/s1
InChIKeyNTAWRHZANOGWNH-JSNQBPIQSA-N
MW468.63 g/mol
LogP6.31
Rot. Bonds8

About [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate

[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate (PubChem CID 46207176) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate
PubChem CID46207176
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate
SMILESCCCC(=O)OCC1=C[C@@]2(C=C(C)C[C@H](/C=C(\C)CCC=C(C)C)O2)O[C@H]2C=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C29H40O5/c1-7-9-28(31)32-18-23-17-29(34-27-14-22(6)26(30)15-25(23)27)16-21(5)13-24(33-29)12-20(4)11-8-10-19(2)3/h10,12,14,16-17,24-25,27H,7-9,11,13,15,18H2,1-6H3/b20-12+/t24-,25-,27-,29+/m0/s1
InChIKeyNTAWRHZANOGWNH-JSNQBPIQSA-N
XLogP6.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.31
H-Bond Donors ≤ 50
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)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate?
The IUPAC name of [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate (CID 46207176) is [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate.
What is the SMILES notation for [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate?
The canonical SMILES for [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate is CCCC(=O)OCC1=C[C@@]2(C=C(C)C[C@H](/C=C(\C)CCC=C(C)C)O2)O[C@H]2C=C(C)C(=O)C[C@@H]12.
What is the InChIKey of [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate?
The InChIKey is NTAWRHZANOGWNH-JSNQBPIQSA-N. The full InChI is InChI=1S/C29H40O5/c1-7-9-28(31)32-18-23-17-29(34-27-14-22(6)26(30)15-25(23)27)16-21(5)13-24(33-29)12-20(4)11-8-10-19(2)3/h10,12,14,16-17,24-25,27H,7-9,11,13,15,18H2,1-6H3/b20-12+/t24-,25-,27-,29+/m0/s1.
What are the key properties of [(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate?
[(2R,4'aS,6R,8'aS)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate has a molecular weight of 468.63 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 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)-2,6-dimethylhepta-1,5-dienyl]-4,7'-dimethyl-6'-oxospiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-4'-yl]methyl butanoate is sourced from PubChem (CID 46207176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).