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

C22H24O5 — CID 155068975

IUPAC2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid
SMILESO=C(O)CO[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2
InChIInChI=1S/C22H24O5/c23-19(24)15-25-20-21-26-14-18(27-21)13-22(20,11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10,18,20-21H,11-15H2,(H,23,24)/t18-,20+,21+/m0/s1
InChIKeyYUYNNBGMOKTBNK-CEWLAPEOSA-N
MW368.43 g/mol
LogP3.07
Rot. Bonds7

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

2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid (PubChem CID 155068975) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid
PubChem CID155068975
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid
SMILESO=C(O)CO[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2
InChIInChI=1S/C22H24O5/c23-19(24)15-25-20-21-26-14-18(27-21)13-22(20,11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10,18,20-21H,11-15H2,(H,23,24)/t18-,20+,21+/m0/s1
InChIKeyYUYNNBGMOKTBNK-CEWLAPEOSA-N
XLogP3.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
CID 155068990
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
(1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 57024548
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 159257440
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(3-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl) carbamate
CID 141150025
[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
CID 154033717
(7R)-7-benzylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid
CID 125469336

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid (CID 155068975) is 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid is O=C(O)CO[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2.
What is the InChIKey of 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid?
The InChIKey is YUYNNBGMOKTBNK-CEWLAPEOSA-N. The full InChI is InChI=1S/C22H24O5/c23-19(24)15-25-20-21-26-14-18(27-21)13-22(20,11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10,18,20-21H,11-15H2,(H,23,24)/t18-,20+,21+/m0/s1.
What are the key properties of 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid?
2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid has a molecular weight of 368.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetic acid is sourced from PubChem (CID 155068975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).