(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one

C15H16O3 — CID 146001300

IUPAC(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@H]2C[C@H](C[C@H](C=Cc3ccccc3)O2)O1
InChIInChI=1S/C15H16O3/c16-15-10-14-9-13(18-15)8-12(17-14)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2/t12-,13-,14+/m0/s1
InChIKeyYFBYLKAKTMYKNB-MELADBBJSA-N
MW244.29 g/mol
LogP2.56
Rot. Bonds2

About (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 146001300) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID146001300
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1C[C@H]2C[C@H](C[C@H](C=Cc3ccccc3)O2)O1
InChIInChI=1S/C15H16O3/c16-15-10-14-9-13(18-15)8-12(17-14)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2/t12-,13-,14+/m0/s1
InChIKeyYFBYLKAKTMYKNB-MELADBBJSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162808864
(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 102049388
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 6440856
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 11229405
2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 101138704
(2R,4S,6S)-2-ethenyl-4-iodo-6-[(E)-2-phenylethenyl]oxane
CID 102324958
(3aS,5S,6aS)-5-[(E)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]furan
CID 102575630
5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 56840412
(2R)-4-methoxy-5-methyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 163190912
2-[[(4S)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-yl]methyl]-2,3-dihydropyran-6-one
CID 138968854

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 146001300) is (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one is O=C1C[C@H]2C[C@H](C[C@H](C=Cc3ccccc3)O2)O1.
What is the InChIKey of (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is YFBYLKAKTMYKNB-MELADBBJSA-N. The full InChI is InChI=1S/C15H16O3/c16-15-10-14-9-13(18-15)8-12(17-14)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2/t12-,13-,14+/m0/s1.
What are the key properties of (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 244.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 146001300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).