(1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one

C21H32O3 — CID 10426900

IUPAC(1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one
SMILESCC(C)=CCC/C(C)=C/CC[C@]12CCC[C@]13OCC[C@@H]3C(=O)OC2
InChIInChI=1S/C21H32O3/c1-16(2)7-4-8-17(3)9-5-11-20-12-6-13-21(20)18(10-14-24-21)19(22)23-15-20/h7,9,18H,4-6,8,10-15H2,1-3H3/b17-9+/t18-,20-,21-/m1/s1
InChIKeyWTFCGJVRPSGOGX-PPCCBHAWSA-N
MW332.48 g/mol
LogP4.96
Rot. Bonds6

About (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one

(1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one (PubChem CID 10426900) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one.

Molecular Properties

Compound Name(1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one
PubChem CID10426900
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one
SMILESCC(C)=CCC/C(C)=C/CC[C@]12CCC[C@]13OCC[C@@H]3C(=O)OC2
InChIInChI=1S/C21H32O3/c1-16(2)7-4-8-17(3)9-5-11-20-12-6-13-21(20)18(10-14-24-21)19(22)23-15-20/h7,9,18H,4-6,8,10-15H2,1-3H3/b17-9+/t18-,20-,21-/m1/s1
InChIKeyWTFCGJVRPSGOGX-PPCCBHAWSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825
2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 144515239
3-(4,8-dimethylnona-3,7-dienyl)-4-hydroxyoxolan-2-one
CID 71412265
2,5,5-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-1,3-dioxane
CID 123618737
methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 10359661
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
(3aR,4S,7R,7aS)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 121355154
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415

Frequently Asked Questions

What is the IUPAC name of (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one?
The IUPAC name of (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one (CID 10426900) is (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one.
What is the SMILES notation for (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one?
The canonical SMILES for (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one is CC(C)=CCC/C(C)=C/CC[C@]12CCC[C@]13OCC[C@@H]3C(=O)OC2.
What is the InChIKey of (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one?
The InChIKey is WTFCGJVRPSGOGX-PPCCBHAWSA-N. The full InChI is InChI=1S/C21H32O3/c1-16(2)7-4-8-17(3)9-5-11-20-12-6-13-21(20)18(10-14-24-21)19(22)23-15-20/h7,9,18H,4-6,8,10-15H2,1-3H3/b17-9+/t18-,20-,21-/m1/s1.
What are the key properties of (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one?
(1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one has a molecular weight of 332.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one is sourced from PubChem (CID 10426900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).