(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene

C22H26O3 — CID 142549100

IUPAC(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene
SMILESCc1ccccc1C.Cc1ccccc1CC1C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C14H16O3.C8H10/c1-9-4-2-3-5-10(9)6-11-7-12-8-16-14(17-12)13(11)15;1-7-5-3-4-6-8(7)2/h2-5,11-12,14H,6-8H2,1H3;3-6H,1-2H3/t11?,12-,14+;/m0./s1
InChIKeyDFQITHYLYCHKPA-QMPLWUNKSA-N
MW338.45 g/mol
LogP4.17
Rot. Bonds2

About (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene

(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene (PubChem CID 142549100) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene.

Molecular Properties

Compound Name(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene
PubChem CID142549100
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene
SMILESCc1ccccc1C.Cc1ccccc1CC1C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C14H16O3.C8H10/c1-9-4-2-3-5-10(9)6-11-7-12-8-16-14(17-12)13(11)15;1-7-5-3-4-6-8(7)2/h2-5,11-12,14H,6-8H2,1H3;3-6H,1-2H3/t11?,12-,14+;/m0./s1
InChIKeyDFQITHYLYCHKPA-QMPLWUNKSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138981662
(1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 134862464
3-phenyl-1-[(2S)-3,4,5,6-tetramethoxyoxan-2-yl]propan-1-one
CID 154714823
Methyl 2-(oxan-2-yloxy)-3,3-diphenylpropanoate
CID 54441712
Ethyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate
CID 67780169
Methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxypentanoate
CID 67780369
(1'R,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-one
CID 138504847
(1S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138514684
(1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138514725
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene
CID 142549099
(1'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-one
CID 142549115
9H-fluoren-9-ylmethyl [(3S)-7-methyl-7-(oxan-2-yloxy)-2-oxooctan-3-yl] carbonate
CID 153487091

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene?
The IUPAC name of (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene (CID 142549100) is (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene.
What is the SMILES notation for (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene?
The canonical SMILES for (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene is Cc1ccccc1C.Cc1ccccc1CC1C[C@H]2CO[C@H](O2)C1=O.
What is the InChIKey of (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene?
The InChIKey is DFQITHYLYCHKPA-QMPLWUNKSA-N. The full InChI is InChI=1S/C14H16O3.C8H10/c1-9-4-2-3-5-10(9)6-11-7-12-8-16-14(17-12)13(11)15;1-7-5-3-4-6-8(7)2/h2-5,11-12,14H,6-8H2,1H3;3-6H,1-2H3/t11?,12-,14+;/m0./s1.
What are the key properties of (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene?
(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene has a molecular weight of 338.45 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene is sourced from PubChem (CID 142549100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).