(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one

C18H26O4 — CID 155517562

IUPAC(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)C=C[C@H]2O
InChIInChI=1S/C18H26O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,14-16,19-20H,4,6,10-11H2,1-3H3/b13-9+/t14-,15-,16-,18+/m1/s1
InChIKeyAYHRHYMQFCEWFL-FZIVYQPVSA-N
MW306.40 g/mol
LogP2.66
Rot. Bonds4

About (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one

(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one (PubChem CID 155517562) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one.

Molecular Properties

Compound Name(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one
PubChem CID155517562
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)C=C[C@H]2O
InChIInChI=1S/C18H26O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,14-16,19-20H,4,6,10-11H2,1-3H3/b13-9+/t14-,15-,16-,18+/m1/s1
InChIKeyAYHRHYMQFCEWFL-FZIVYQPVSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one?
The IUPAC name of (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one (CID 155517562) is (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one.
What is the SMILES notation for (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one?
The canonical SMILES for (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one is CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)C=C[C@H]2O.
What is the InChIKey of (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one?
The InChIKey is AYHRHYMQFCEWFL-FZIVYQPVSA-N. The full InChI is InChI=1S/C18H26O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,14-16,19-20H,4,6,10-11H2,1-3H3/b13-9+/t14-,15-,16-,18+/m1/s1.
What are the key properties of (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one?
(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one has a molecular weight of 306.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6,9-dihydroxy-2-oxaspiro[4.5]dec-7-en-3-one is sourced from PubChem (CID 155517562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).