(2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol

C17H26O3 — CID 139092192

IUPAC(2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol
SMILESCC(C)[C@H]1O[C@@H](CCc2ccccc2)C(C)(C)[C@@H](O)O1
InChIInChI=1S/C17H26O3/c1-12(2)15-19-14(17(3,4)16(18)20-15)11-10-13-8-6-5-7-9-13/h5-9,12,14-16,18H,10-11H2,1-4H3/t14-,15-,16-/m0/s1
InChIKeyNXJXDWSDJKMXCH-JYJNAYRXSA-N
MW278.39 g/mol
LogP3.36
Rot. Bonds4

About (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol

(2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol (PubChem CID 139092192) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol
PubChem CID139092192
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol
SMILESCC(C)[C@H]1O[C@@H](CCc2ccccc2)C(C)(C)[C@@H](O)O1
InChIInChI=1S/C17H26O3/c1-12(2)15-19-14(17(3,4)16(18)20-15)11-10-13-8-6-5-7-9-13/h5-9,12,14-16,18H,10-11H2,1-4H3/t14-,15-,16-/m0/s1
InChIKeyNXJXDWSDJKMXCH-JYJNAYRXSA-N
XLogP3.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol with MolForge

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Related Compounds

(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
trimethyl-[3-(2-phenylethyl)-2-trimethylsilyloxiran-2-yl]silane
CID 11380801
(4S,5S)-4-(difluoromethyl)-3,3,4-trifluoro-5-(2-phenylethyl)oxolan-2-one
CID 100955740
2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
trimethyl(2-phenylethyl)phosphanium
CID 10777798
2-phenyl-4-propan-2-yl-1,3-dioxetane
CID 67555130
2,5-bis(2-phenylethyl)-2,5-dihydrofuran
CID 177484094
(2R,5S)-5-(2-phenylethyl)oxolan-2-ol
CID 86339415
(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol
CID 91318607
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
(1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol
CID 154711149

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol?
The IUPAC name of (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol (CID 139092192) is (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol.
What is the SMILES notation for (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol?
The canonical SMILES for (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol is CC(C)[C@H]1O[C@@H](CCc2ccccc2)C(C)(C)[C@@H](O)O1.
What is the InChIKey of (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol?
The InChIKey is NXJXDWSDJKMXCH-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(2)15-19-14(17(3,4)16(18)20-15)11-10-13-8-6-5-7-9-13/h5-9,12,14-16,18H,10-11H2,1-4H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol?
(2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol has a molecular weight of 278.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-5,5-dimethyl-6-(2-phenylethyl)-2-propan-2-yl-1,3-dioxan-4-ol is sourced from PubChem (CID 139092192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).