(8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene

C17H26O3 — CID 102574887

IUPAC(8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene
SMILESCO[C@@H]1C=CC2(OCCO2)[C@@H]1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H26O3/c1-13(2)6-5-7-14(3)12-15-16(18-4)8-9-17(15)19-10-11-20-17/h6,8-9,12,15-16H,5,7,10-11H2,1-4H3/b14-12+/t15-,16-/m1/s1
InChIKeyKYKQWLRPYUROCZ-XRZYUTHKSA-N
MW278.39 g/mol
LogP3.62
Rot. Bonds5

About (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene

(8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene (PubChem CID 102574887) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene.

Molecular Properties

Compound Name(8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene
PubChem CID102574887
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene
SMILESCO[C@@H]1C=CC2(OCCO2)[C@@H]1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H26O3/c1-13(2)6-5-7-14(3)12-15-16(18-4)8-9-17(15)19-10-11-20-17/h6,8-9,12,15-16H,5,7,10-11H2,1-4H3/b14-12+/t15-,16-/m1/s1
InChIKeyKYKQWLRPYUROCZ-XRZYUTHKSA-N
XLogP3.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
CID 89721730
(4R,5R)-4-ethenyl-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolane
CID 134960666
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 134967156
(4R)-4-[(2S)-2,5-dihydrofuran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11081647
(4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 58304834
(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 59608029
(3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 59608045
(4S,5S)-4-ethyl-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolane
CID 70845211
2-(3,5-Dimethylhex-4-enyl)-2-methyl-4-vinyl-[1,3]dioxolane
CID 71471494
2-Methyl-2-(4-methylpent-3-enyl)-4-vinyl-[1,3]dioxolane
CID 71471495
(3aS,6aR)-2,2-diethyl-4-methyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 89083245
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-(2-prop-2-enoxypent-4-enyl)-1,3-dioxolane
CID 90463747

Frequently Asked Questions

What is the IUPAC name of (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene?
The IUPAC name of (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene (CID 102574887) is (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene.
What is the SMILES notation for (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene?
The canonical SMILES for (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene is CO[C@@H]1C=CC2(OCCO2)[C@@H]1/C=C(\C)CCC=C(C)C.
What is the InChIKey of (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene?
The InChIKey is KYKQWLRPYUROCZ-XRZYUTHKSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(2)6-5-7-14(3)12-15-16(18-4)8-9-17(15)19-10-11-20-17/h6,8-9,12,15-16H,5,7,10-11H2,1-4H3/b14-12+/t15-,16-/m1/s1.
What are the key properties of (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene?
(8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene has a molecular weight of 278.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-9-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-1,4-dioxaspiro[4.4]non-6-ene is sourced from PubChem (CID 102574887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).