[9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate

C20H34O5 — CID 70510691

IUPAC[9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate
SMILESC=C(C)CCC(OC(C)=O)C(C)CCCC1OCC2(OC)CC[C@@H]1O2
InChIInChI=1S/C20H34O5/c1-14(2)9-10-17(24-16(4)21)15(3)7-6-8-18-19-11-12-20(22-5,25-19)13-23-18/h15,17-19H,1,6-13H2,2-5H3/t15?,17?,18?,19-,20?/m0/s1
InChIKeyNEMYSKZKJOHENA-ZICNAFLQSA-N
MW354.49 g/mol
LogP4.00
Rot. Bonds10

About [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate

[9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate (PubChem CID 70510691) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate.

Molecular Properties

Compound Name[9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate
PubChem CID70510691
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate
SMILESC=C(C)CCC(OC(C)=O)C(C)CCCC1OCC2(OC)CC[C@@H]1O2
InChIInChI=1S/C20H34O5/c1-14(2)9-10-17(24-16(4)21)15(3)7-6-8-18-19-11-12-20(22-5,25-19)13-23-18/h15,17-19H,1,6-13H2,2-5H3/t15?,17?,18?,19-,20?/m0/s1
InChIKeyNEMYSKZKJOHENA-ZICNAFLQSA-N
XLogP4.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
CID 11824476
9-(5-Methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one
CID 13135982
9-(5-Methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-ol
CID 13135983
[9-(5-Methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
CID 13135984
[9-(5-Hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
CID 13135985
[2,6-Dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-1-en-5-yl] acetate
CID 13188193
[2,6-Dimethyl-9-(9-methyl-1,4,10-trioxaspiro[4.6]undecan-9-yl)non-2-en-5-yl] acetate
CID 13188194
[9-(5-Methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-2-en-5-yl] acetate
CID 13711957
[9-(5-Hydroxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-2-en-5-yl] acetate
CID 13711958
[9-(5-Methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
CID 20539893
[9-(3,8-Dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
CID 70484362
9-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-ol
CID 70510539

Frequently Asked Questions

What is the IUPAC name of [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate?
The IUPAC name of [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate (CID 70510691) is [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate.
What is the SMILES notation for [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate?
The canonical SMILES for [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate is C=C(C)CCC(OC(C)=O)C(C)CCCC1OCC2(OC)CC[C@@H]1O2.
What is the InChIKey of [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate?
The InChIKey is NEMYSKZKJOHENA-ZICNAFLQSA-N. The full InChI is InChI=1S/C20H34O5/c1-14(2)9-10-17(24-16(4)21)15(3)7-6-8-18-19-11-12-20(22-5,25-19)13-23-18/h15,17-19H,1,6-13H2,2-5H3/t15?,17?,18?,19-,20?/m0/s1.
What are the key properties of [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate?
[9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate has a molecular weight of 354.49 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1S)-5-methoxy-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-1-en-5-yl] acetate is sourced from PubChem (CID 70510691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).