(6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one

C18H24O4 — CID 134974934

IUPAC(6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCCCC[C@]1([C@@H]2COC(c3ccccc3)O2)CCCC(=O)O1
InChIInChI=1S/C18H24O4/c1-2-3-11-18(12-7-10-16(19)22-18)15-13-20-17(21-15)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17?,18+/m0/s1
InChIKeyDMXRVQJNVUHFMS-DKKDMOBXSA-N
MW304.39 g/mol
LogP3.76
Rot. Bonds5

About (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one

(6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one (PubChem CID 134974934) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one
PubChem CID134974934
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCCCC[C@]1([C@@H]2COC(c3ccccc3)O2)CCCC(=O)O1
InChIInChI=1S/C18H24O4/c1-2-3-11-18(12-7-10-16(19)22-18)15-13-20-17(21-15)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17?,18+/m0/s1
InChIKeyDMXRVQJNVUHFMS-DKKDMOBXSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,6-dibutyloxan-2-one
CID 10822452
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate
CID 134389517
(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 102020103
4-(dodecoxymethyl)-2-phenyl-1,3-dioxolane
CID 70507208
(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 11185375
(6R)-6-methyl-6-phenyloxan-2-one
CID 100971522
4-ethynyl-2-phenyl-1,3-dioxolane
CID 85419917
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
6,6-diphenyloxan-2-one
CID 14144368

Frequently Asked Questions

What is the IUPAC name of (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one?
The IUPAC name of (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one (CID 134974934) is (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one.
What is the SMILES notation for (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one?
The canonical SMILES for (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one is CCCC[C@]1([C@@H]2COC(c3ccccc3)O2)CCCC(=O)O1.
What is the InChIKey of (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one?
The InChIKey is DMXRVQJNVUHFMS-DKKDMOBXSA-N. The full InChI is InChI=1S/C18H24O4/c1-2-3-11-18(12-7-10-16(19)22-18)15-13-20-17(21-15)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17?,18+/m0/s1.
What are the key properties of (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one?
(6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-butyl-6-[(4S)-2-phenyl-1,3-dioxolan-4-yl]oxan-2-one is sourced from PubChem (CID 134974934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).