methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate

C21H36O6 — CID 86737362

IUPACmethyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCOC(=O)CC12CCC(O1)C(C)(CCCC(C)COC1CCCCO1)OC2
InChIInChI=1S/C21H36O6/c1-16(14-25-19-8-4-5-12-24-19)7-6-10-20(2)17-9-11-21(27-17,15-26-20)13-18(22)23-3/h16-17,19H,4-15H2,1-3H3
InChIKeyJCPUPIDTPOHBJY-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.61
Rot. Bonds9

About methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate

methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate (PubChem CID 86737362) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
PubChem CID86737362
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Namemethyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCOC(=O)CC12CCC(O1)C(C)(CCCC(C)COC1CCCCO1)OC2
InChIInChI=1S/C21H36O6/c1-16(14-25-19-8-4-5-12-24-19)7-6-10-20(2)17-9-11-21(27-17,15-26-20)13-18(22)23-3/h16-17,19H,4-15H2,1-3H3
InChIKeyJCPUPIDTPOHBJY-UHFFFAOYSA-N
XLogP3.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate (CID 86737362) is methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate is COC(=O)CC12CCC(O1)C(C)(CCCC(C)COC1CCCCO1)OC2.
What is the InChIKey of methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The InChIKey is JCPUPIDTPOHBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-16(14-25-19-8-4-5-12-24-19)7-6-10-20(2)17-9-11-21(27-17,15-26-20)13-18(22)23-3/h16-17,19H,4-15H2,1-3H3.
What are the key properties of methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate has a molecular weight of 384.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-4-[4-methyl-5-(oxan-2-yloxy)pentyl]-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate is sourced from PubChem (CID 86737362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).