(2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol

C17H32O11 — CID 157365590

IUPAC(2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol
SMILESCC1(C)OCC(COC=O)O1.CC1(C)OCC(OC=O)CO1.OCC(O)CO
InChIInChI=1S/2C7H12O4.C3H8O3/c1-7(2)10-3-6(4-11-7)9-5-8;1-7(2)10-4-6(11-7)3-9-5-8;4-1-3(6)2-5/h2*5-6H,3-4H2,1-2H3;3-6H,1-2H2
InChIKeyBJDGEKHJPVJRPJ-UHFFFAOYSA-N
MW412.43 g/mol
LogP-1.05
Rot. Bonds7

About (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol

(2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol (PubChem CID 157365590) has the molecular formula C17H32O11 and a molecular weight of 412.43 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol
PubChem CID157365590
Molecular FormulaC17H32O11
Molecular Weight412.43 g/mol
Exact Mass412.19
IUPAC Name(2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol
SMILESCC1(C)OCC(COC=O)O1.CC1(C)OCC(OC=O)CO1.OCC(O)CO
InChIInChI=1S/2C7H12O4.C3H8O3/c1-7(2)10-3-6(4-11-7)9-5-8;1-7(2)10-4-6(11-7)3-9-5-8;4-1-3(6)2-5/h2*5-6H,3-4H2,1-2H3;3-6H,1-2H2
InChIKeyBJDGEKHJPVJRPJ-UHFFFAOYSA-N
XLogP-1.05
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]propan-2-ol
CID 10903259
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 57409905
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-1-ol
CID 56946744
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 160799627
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
4-(azidomethyl)-2,2-dimethyl-1,3-dioxolane;3-azidopropane-1,2-diol
CID 159544963
dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
CID 75090382
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 66952472
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hexan-1-ol
CID 19391800
2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane
CID 126562588

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol?
The IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol (CID 157365590) is (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol?
The canonical SMILES for (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol is CC1(C)OCC(COC=O)O1.CC1(C)OCC(OC=O)CO1.OCC(O)CO.
What is the InChIKey of (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol?
The InChIKey is BJDGEKHJPVJRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O4.C3H8O3/c1-7(2)10-3-6(4-11-7)9-5-8;1-7(2)10-4-6(11-7)3-9-5-8;4-1-3(6)2-5/h2*5-6H,3-4H2,1-2H3;3-6H,1-2H2.
What are the key properties of (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol?
(2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol has a molecular weight of 412.43 g/mol, XLogP of -1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxan-5-yl) formate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl formate;propane-1,2,3-triol is sourced from PubChem (CID 157365590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).