(2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol

C13H26O4 — CID 170400135

IUPAC(2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol
SMILESCC(C)CC(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C13H26O4/c1-8(2)6-10(15)9(3)12-11(7-14)16-13(4,5)17-12/h8-12,14-15H,6-7H2,1-5H3/t9-,10?,11-,12+/m0/s1
InChIKeyKJASPVLEMIUMKE-YEJSDXFRSA-N
MW246.35 g/mol
LogP1.54
Rot. Bonds5

About (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol

(2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol (PubChem CID 170400135) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol.

Molecular Properties

Compound Name(2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol
PubChem CID170400135
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol
SMILESCC(C)CC(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C13H26O4/c1-8(2)6-10(15)9(3)12-11(7-14)16-13(4,5)17-12/h8-12,14-15H,6-7H2,1-5H3/t9-,10?,11-,12+/m0/s1
InChIKeyKJASPVLEMIUMKE-YEJSDXFRSA-N
XLogP1.54
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol with MolForge

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Related Compounds

(2S)-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 131019398
2-hydroxy-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 130020566
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 131098213
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 59901827
(1S,2R)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 101003174
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
(1S,2S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-4-methylpentan-2-ol
CID 160974540
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol
CID 59901824
1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol
CID 131844442
[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 101368208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol?
The IUPAC name of (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol (CID 170400135) is (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol.
What is the SMILES notation for (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol?
The canonical SMILES for (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol is CC(C)CC(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol?
The InChIKey is KJASPVLEMIUMKE-YEJSDXFRSA-N. The full InChI is InChI=1S/C13H26O4/c1-8(2)6-10(15)9(3)12-11(7-14)16-13(4,5)17-12/h8-12,14-15H,6-7H2,1-5H3/t9-,10?,11-,12+/m0/s1.
What are the key properties of (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol?
(2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol has a molecular weight of 246.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-ol is sourced from PubChem (CID 170400135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).