(2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol

C21H34O4 — CID 53473647

IUPAC(2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol
SMILESCC[C@]1(O)O[C@H]([C@@H](C)[C@@H](C)O)[C@@H](C)[C@H](O[C@@H](C)c2ccccc2)[C@@H]1C
InChIInChI=1S/C21H34O4/c1-7-21(23)15(4)20(14(3)19(25-21)13(2)16(5)22)24-17(6)18-11-9-8-10-12-18/h8-17,19-20,22-23H,7H2,1-6H3/t13-,14+,15-,16+,17-,19+,20-,21-/m0/s1
InChIKeyKIKSTIFQWHKMID-RYWNCTKLSA-N
MW350.50 g/mol
LogP3.92
Rot. Bonds6

About (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol

(2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol (PubChem CID 53473647) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol
PubChem CID53473647
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol
SMILESCC[C@]1(O)O[C@H]([C@@H](C)[C@@H](C)O)[C@@H](C)[C@H](O[C@@H](C)c2ccccc2)[C@@H]1C
InChIInChI=1S/C21H34O4/c1-7-21(23)15(4)20(14(3)19(25-21)13(2)16(5)22)24-17(6)18-11-9-8-10-12-18/h8-17,19-20,22-23H,7H2,1-6H3/t13-,14+,15-,16+,17-,19+,20-,21-/m0/s1
InChIKeyKIKSTIFQWHKMID-RYWNCTKLSA-N
XLogP3.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol (CID 53473647) is (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol is CC[C@]1(O)O[C@H]([C@@H](C)[C@@H](C)O)[C@@H](C)[C@H](O[C@@H](C)c2ccccc2)[C@@H]1C.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol?
The InChIKey is KIKSTIFQWHKMID-RYWNCTKLSA-N. The full InChI is InChI=1S/C21H34O4/c1-7-21(23)15(4)20(14(3)19(25-21)13(2)16(5)22)24-17(6)18-11-9-8-10-12-18/h8-17,19-20,22-23H,7H2,1-6H3/t13-,14+,15-,16+,17-,19+,20-,21-/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol?
(2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol has a molecular weight of 350.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol is sourced from PubChem (CID 53473647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).