2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate

C26H32O5 — CID 138514638

IUPAC2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate
SMILESCC(C)COC(=O)CO[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2
InChIInChI=1S/C26H32O5/c1-19(2)16-28-23(27)18-29-24-25-30-17-22(31-25)15-26(24,13-20-9-5-3-6-10-20)14-21-11-7-4-8-12-21/h3-12,19,22,24-25H,13-18H2,1-2H3/t22-,24+,25+/m0/s1
InChIKeyYJIIZCWDAXBIFF-ICDZXHCJSA-N
MW424.54 g/mol
LogP4.19
Rot. Bonds9

About 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate

2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate (PubChem CID 138514638) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate
PubChem CID138514638
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate
SMILESCC(C)COC(=O)CO[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2
InChIInChI=1S/C26H32O5/c1-19(2)16-28-23(27)18-29-24-25-30-17-22(31-25)15-26(24,13-20-9-5-3-6-10-20)14-21-11-7-4-8-12-21/h3-12,19,22,24-25H,13-18H2,1-2H3/t22-,24+,25+/m0/s1
InChIKeyYJIIZCWDAXBIFF-ICDZXHCJSA-N
XLogP4.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate?
The IUPAC name of 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate (CID 138514638) is 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate.
What is the SMILES notation for 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate?
The canonical SMILES for 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate is CC(C)COC(=O)CO[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2.
What is the InChIKey of 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate?
The InChIKey is YJIIZCWDAXBIFF-ICDZXHCJSA-N. The full InChI is InChI=1S/C26H32O5/c1-19(2)16-28-23(27)18-29-24-25-30-17-22(31-25)15-26(24,13-20-9-5-3-6-10-20)14-21-11-7-4-8-12-21/h3-12,19,22,24-25H,13-18H2,1-2H3/t22-,24+,25+/m0/s1.
What are the key properties of 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate?
2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate has a molecular weight of 424.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate is sourced from PubChem (CID 138514638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).