1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol

C36H80O22 — CID 157309969

IUPAC1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol
SMILESC.C.COCCO.COCCOCCOCCOCC(O)CO.OC1COCOC1.OCC1COCCOCCOCCO1.OCC1COCO1.O[C@@H]1COC[C@@H]1O
InChIInChI=1S/C10H22O6.C9H18O5.3C4H8O3.C3H8O2.2CH4/c1-13-2-3-14-4-5-15-6-7-16-9-10(12)8-11;10-7-9-8-13-4-3-11-1-2-12-5-6-14-9;5-4-1-6-3-7-2-4;5-1-4-2-6-3-7-4;5-3-1-7-2-4(3)6;1-5-3-2-4;;/h10-12H,2-9H2,1H3;9-10H,1-8H2;2*4-5H,1-3H2;3-6H,1-2H2;4H,2-3H2,1H3;2*1H4/t;;;;3-,4+;;;
InChIKeyBCXQXRABJAHGSJ-RHQLYCHUSA-N
MW865.01 g/mol
LogP-3.20
Rot. Bonds16

About 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol

1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol (PubChem CID 157309969) has the molecular formula C36H80O22 and a molecular weight of 865.01 g/mol. Its IUPAC name is 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol.

Molecular Properties

Compound Name1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol
PubChem CID157309969
Molecular FormulaC36H80O22
Molecular Weight865.01 g/mol
Exact Mass864.51
IUPAC Name1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol
SMILESC.C.COCCO.COCCOCCOCCOCC(O)CO.OC1COCOC1.OCC1COCCOCCOCCO1.OCC1COCO1.O[C@@H]1COC[C@@H]1O
InChIInChI=1S/C10H22O6.C9H18O5.3C4H8O3.C3H8O2.2CH4/c1-13-2-3-14-4-5-15-6-7-16-9-10(12)8-11;10-7-9-8-13-4-3-11-1-2-12-5-6-14-9;5-4-1-6-3-7-2-4;5-1-4-2-6-3-7-4;5-3-1-7-2-4(3)6;1-5-3-2-4;;/h10-12H,2-9H2,1H3;9-10H,1-8H2;2*4-5H,1-3H2;3-6H,1-2H2;4H,2-3H2,1H3;2*1H4/t;;;;3-,4+;;;
InChIKeyBCXQXRABJAHGSJ-RHQLYCHUSA-N
XLogP-3.20
TPSA291.06 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 5-3.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol?
The IUPAC name of 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol (CID 157309969) is 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol.
What is the SMILES notation for 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol?
The canonical SMILES for 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol is C.C.COCCO.COCCOCCOCCOCC(O)CO.OC1COCOC1.OCC1COCCOCCOCCO1.OCC1COCO1.O[C@@H]1COC[C@@H]1O.
What is the InChIKey of 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol?
The InChIKey is BCXQXRABJAHGSJ-RHQLYCHUSA-N. The full InChI is InChI=1S/C10H22O6.C9H18O5.3C4H8O3.C3H8O2.2CH4/c1-13-2-3-14-4-5-15-6-7-16-9-10(12)8-11;10-7-9-8-13-4-3-11-1-2-12-5-6-14-9;5-4-1-6-3-7-2-4;5-1-4-2-6-3-7-4;5-3-1-7-2-4(3)6;1-5-3-2-4;;/h10-12H,2-9H2,1H3;9-10H,1-8H2;2*4-5H,1-3H2;3-6H,1-2H2;4H,2-3H2,1H3;2*1H4/t;;;;3-,4+;;;.
What are the key properties of 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol?
1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol has a molecular weight of 865.01 g/mol, XLogP of -3.20, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-ol;1,3-dioxolan-4-ylmethanol;methane;2-methoxyethanol;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propane-1,2-diol;(3R,4S)-oxolane-3,4-diol;1,4,7,10-tetraoxacyclododec-2-ylmethanol is sourced from PubChem (CID 157309969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).