2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol

C14H28O4 — CID 71534405

IUPAC2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol
SMILESCO[C@@H](C)[C@@H](C)[C@@H]1OC(C)(C)O[C@@H](CCO)[C@H]1C
InChIInChI=1S/C14H28O4/c1-9(11(3)16-6)13-10(2)12(7-8-15)17-14(4,5)18-13/h9-13,15H,7-8H2,1-6H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyYUGREZNZJKLTPY-BNDIWNMDSA-N
MW260.37 g/mol
LogP2.20
Rot. Bonds5

About 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol

2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol (PubChem CID 71534405) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol
PubChem CID71534405
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol
SMILESCO[C@@H](C)[C@@H](C)[C@@H]1OC(C)(C)O[C@@H](CCO)[C@H]1C
InChIInChI=1S/C14H28O4/c1-9(11(3)16-6)13-10(2)12(7-8-15)17-14(4,5)18-13/h9-13,15H,7-8H2,1-6H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyYUGREZNZJKLTPY-BNDIWNMDSA-N
XLogP2.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol with MolForge

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Related Compounds

2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58750428
2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58304953
2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 158047175
(2S)-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 131019398
[(Z,2R,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-2,3-dimethylhept-4-enyl]-methoxyphosphane;2-[(4S,5R)-5-[(Z,5R,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 158047174
2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanol
CID 118151829
5-[5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-ol
CID 143992071
2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138967635
(2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol
CID 170400135
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol
CID 59901824
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbutan-2-ol
CID 59901830
(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol
CID 58962259

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol?
The IUPAC name of 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol (CID 71534405) is 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol.
What is the SMILES notation for 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol?
The canonical SMILES for 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol is CO[C@@H](C)[C@@H](C)[C@@H]1OC(C)(C)O[C@@H](CCO)[C@H]1C.
What is the InChIKey of 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol?
The InChIKey is YUGREZNZJKLTPY-BNDIWNMDSA-N. The full InChI is InChI=1S/C14H28O4/c1-9(11(3)16-6)13-10(2)12(7-8-15)17-14(4,5)18-13/h9-13,15H,7-8H2,1-6H3/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol?
2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol has a molecular weight of 260.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R,6S)-6-[(2R,3S)-3-methoxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethanol is sourced from PubChem (CID 71534405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).