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

C22H24O3 — CID 155602833

IUPAC(1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccccc1CC1(Cc2ccccc2C)C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C22H24O3/c1-15-7-3-5-9-17(15)11-22(12-18-10-6-4-8-16(18)2)13-19-14-24-21(25-19)20(22)23/h3-10,19,21H,11-14H2,1-2H3/t19-,21+/m0/s1
InChIKeyQDHWPILYJASROC-PZJWPPBQSA-N
MW336.43 g/mol
LogP3.79
Rot. Bonds4

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

(1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 155602833) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is (1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID155602833
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name(1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccccc1CC1(Cc2ccccc2C)C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C22H24O3/c1-15-7-3-5-9-17(15)11-22(12-18-10-6-4-8-16(18)2)13-19-14-24-21(25-19)20(22)23/h3-10,19,21H,11-14H2,1-2H3/t19-,21+/m0/s1
InChIKeyQDHWPILYJASROC-PZJWPPBQSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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
Methyl 5-[1-methoxy-3-[2-[6-(oxan-2-yloxy)hexyl]phenyl]-1-oxopropan-2-yl]oxy-2,2-dimethylpentanoate
CID 67780170
(1'R,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-one
CID 138504847
2-methylpropyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate
CID 138514638
(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
(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene
CID 142549100
(1'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-one
CID 142549115
tert-butyl 2-[[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]acetate
CID 155077312
[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate
CID 159216620

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 155602833) is (1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1ccccc1CC1(Cc2ccccc2C)C[C@H]2CO[C@H](O2)C1=O.
What is the InChIKey of (1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is QDHWPILYJASROC-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H24O3/c1-15-7-3-5-9-17(15)11-22(12-18-10-6-4-8-16(18)2)13-19-14-24-21(25-19)20(22)23/h3-10,19,21H,11-14H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 336.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 155602833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).