(5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene

C15H16O3S — CID 168908400

IUPAC(5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene
SMILESC/C=C/Sc1ccccc1.O=C1CCC2=CO[C@@H]1O2
InChIInChI=1S/C9H10S.C6H6O3/c1-2-8-10-9-6-4-3-5-7-9;7-5-2-1-4-3-8-6(5)9-4/h2-8H,1H3;3,6H,1-2H2/b8-2+;/t;6-/m.1/s1
InChIKeyFXCHHVPRCOOFRD-HNTLCPHUSA-N
MW276.36 g/mol
LogP3.88
Rot. Bonds2

About (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene

(5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene (PubChem CID 168908400) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name(5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene
PubChem CID168908400
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name(5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene
SMILESC/C=C/Sc1ccccc1.O=C1CCC2=CO[C@@H]1O2
InChIInChI=1S/C9H10S.C6H6O3/c1-2-8-10-9-6-4-3-5-7-9;7-5-2-1-4-3-8-6(5)9-4/h2-8H,1H3;3,6H,1-2H2/b8-2+;/t;6-/m.1/s1
InChIKeyFXCHHVPRCOOFRD-HNTLCPHUSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene with MolForge

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Related Compounds

(1R,2S,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 16058316
4-Phenylthio-7,8-dioxabicyclo[3.2.1]octan-2-one
CID 4283726
[(Z)-4-(oxan-2-yloxy)-3-oxo-2-phenylsulfanylbut-1-enyl] acetate
CID 13896484
(1R,2R,5R)-2-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
CID 1247820
(Z)-5-(1,3-dioxan-2-yl)-1-phenylsulfanylpent-1-en-3-one
CID 13693852
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
CID 168908395
(1S,2S,5S)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 684522
(1R,2S,5S)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6921080
(1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6977931
(1R,2R,5S)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7021200
(1S,2R,5S)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11863623
1-(1,3-Dioxan-2-yl)-5-phenylsulfanylpentan-3-one
CID 13693850

Frequently Asked Questions

What is the IUPAC name of (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene?
The IUPAC name of (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene (CID 168908400) is (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene.
What is the SMILES notation for (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene?
The canonical SMILES for (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene is C/C=C/Sc1ccccc1.O=C1CCC2=CO[C@@H]1O2.
What is the InChIKey of (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene?
The InChIKey is FXCHHVPRCOOFRD-HNTLCPHUSA-N. The full InChI is InChI=1S/C9H10S.C6H6O3/c1-2-8-10-9-6-4-3-5-7-9;7-5-2-1-4-3-8-6(5)9-4/h2-8H,1H3;3,6H,1-2H2/b8-2+;/t;6-/m.1/s1.
What are the key properties of (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene?
(5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene has a molecular weight of 276.36 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 168908400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).