7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

C26H34O5 — CID 163064230

IUPAC7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCC1=CC(C)(O)C(C(C)=CC=CC=CC=CC2(C)C3OC(=O)C2(C)C(=O)C3C)OC1C
InChIInChI=1S/C26H34O5/c1-16(21-25(6,29)15-17(2)19(4)30-21)13-11-9-8-10-12-14-24(5)22-18(3)20(27)26(24,7)23(28)31-22/h8-15,18-19,21-22,29H,1-7H3
InChIKeyKSCZOENBBUGNJI-UHFFFAOYSA-N
MW426.55 g/mol
LogP4.24
Rot. Bonds5

About 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 163064230) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.

Molecular Properties

Compound Name7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID163064230
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCC1=CC(C)(O)C(C(C)=CC=CC=CC=CC2(C)C3OC(=O)C2(C)C(=O)C3C)OC1C
InChIInChI=1S/C26H34O5/c1-16(21-25(6,29)15-17(2)19(4)30-21)13-11-9-8-10-12-14-24(5)22-18(3)20(27)26(24,7)23(28)31-22/h8-15,18-19,21-22,29H,1-7H3
InChIKeyKSCZOENBBUGNJI-UHFFFAOYSA-N
XLogP4.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 24770745
(1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 163120041
(1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 177459685
(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal
CID 134963807
(1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 162925040
(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
CID 131113894
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
3,3,5-trimethyloxolane-2,4-dione
CID 13439661
5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 12695569
(1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 100960415
5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
CID 162950739
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456

Frequently Asked Questions

What is the IUPAC name of 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The IUPAC name of 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 163064230) is 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.
What is the SMILES notation for 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The canonical SMILES for 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is CC1=CC(C)(O)C(C(C)=CC=CC=CC=CC2(C)C3OC(=O)C2(C)C(=O)C3C)OC1C.
What is the InChIKey of 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is KSCZOENBBUGNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-16(21-25(6,29)15-17(2)19(4)30-21)13-11-9-8-10-12-14-24(5)22-18(3)20(27)26(24,7)23(28)31-22/h8-15,18-19,21-22,29H,1-7H3.
What are the key properties of 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 426.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 163064230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).