(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene

C13H16O3 — CID 142549099

IUPAC(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene
SMILESCc1ccccc1.O=C1CC[C@H]2CO[C@@H]1O2
InChIInChI=1S/C7H8.C6H8O3/c1-7-5-3-2-4-6-7;7-5-2-1-4-3-8-6(5)9-4/h2-6H,1H3;4,6H,1-3H2/t;4-,6+/m.0/s1
InChIKeyFIUGORRQDZCCGR-FNQVFXBBSA-N
MW220.27 g/mol
LogP2.09
Rot. Bonds

About (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene

(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene (PubChem CID 142549099) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene.

Molecular Properties

Compound Name(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene
PubChem CID142549099
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene
SMILESCc1ccccc1.O=C1CC[C@H]2CO[C@@H]1O2
InChIInChI=1S/C7H8.C6H8O3/c1-7-5-3-2-4-6-7;7-5-2-1-4-3-8-6(5)9-4/h2-6H,1H3;4,6H,1-3H2/t;4-,6+/m.0/s1
InChIKeyFIUGORRQDZCCGR-FNQVFXBBSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 933264
(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138514647
(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 138981662
(1S,3E,5R)-3-[(4-methylphenyl)methylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204727
(1R,2S,5R)-2-[dimethyl(phenyl)silyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 164671487
(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)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one;1,2-xylene
CID 142549100
(1S,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 155069008
(1S,5R)-3,3-bis[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 155602833
(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one;(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 157967133
(1S,2S,5S)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1757059

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene?
The IUPAC name of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene (CID 142549099) is (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene.
What is the SMILES notation for (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene?
The canonical SMILES for (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene is Cc1ccccc1.O=C1CC[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene?
The InChIKey is FIUGORRQDZCCGR-FNQVFXBBSA-N. The full InChI is InChI=1S/C7H8.C6H8O3/c1-7-5-3-2-4-6-7;7-5-2-1-4-3-8-6(5)9-4/h2-6H,1H3;4,6H,1-3H2/t;4-,6+/m.0/s1.
What are the key properties of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene?
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene has a molecular weight of 220.27 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;toluene is sourced from PubChem (CID 142549099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).