(1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol

C8H16O4 — CID 11974591

IUPAC(1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol
SMILESCC1(C)COC([C@@H](O)CO)OC1
InChIInChI=1S/C8H16O4/c1-8(2)4-11-7(12-5-8)6(10)3-9/h6-7,9-10H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyDGTZHTVYKHVVAD-LURJTMIESA-N
MW176.21 g/mol
LogP-0.26
Rot. Bonds2

About (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol

(1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol (PubChem CID 11974591) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol
PubChem CID11974591
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol
SMILESCC1(C)COC([C@@H](O)CO)OC1
InChIInChI=1S/C8H16O4/c1-8(2)4-11-7(12-5-8)6(10)3-9/h6-7,9-10H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyDGTZHTVYKHVVAD-LURJTMIESA-N
XLogP-0.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol?
The IUPAC name of (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol (CID 11974591) is (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol.
What is the SMILES notation for (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol?
The canonical SMILES for (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol is CC1(C)COC([C@@H](O)CO)OC1.
What is the InChIKey of (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol?
The InChIKey is DGTZHTVYKHVVAD-LURJTMIESA-N. The full InChI is InChI=1S/C8H16O4/c1-8(2)4-11-7(12-5-8)6(10)3-9/h6-7,9-10H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol?
(1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol has a molecular weight of 176.21 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5,5-dimethyl-1,3-dioxan-2-yl)ethane-1,2-diol is sourced from PubChem (CID 11974591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).