5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate

C21H34Cl2O12 — CID 168895976

IUPAC5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate
SMILESCO.CO.O=C(COc1ccc(Cl)cc1Cl)OCC1O[C@H](O)CC(O)[C@@H]1O.OCC1CC(O)CO1
InChIInChI=1S/C14H16Cl2O7.C5H10O3.2CH4O/c15-7-1-2-10(8(16)3-7)21-6-13(19)22-5-11-14(20)9(17)4-12(18)23-11;6-2-5-1-4(7)3-8-5;2*1-2/h1-3,9,11-12,14,17-18,20H,4-6H2;4-7H,1-3H2;2*2H,1H3/t9?,11?,12-,14-;;;/m0.../s1
InChIKeyWXIYXHHKRPQXAL-MYMMFUBQSA-N
MW549.40 g/mol
LogP-0.91
Rot. Bonds6

About 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate

5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate (PubChem CID 168895976) has the molecular formula C21H34Cl2O12 and a molecular weight of 549.40 g/mol. Its IUPAC name is 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate
PubChem CID168895976
Molecular FormulaC21H34Cl2O12
Molecular Weight549.40 g/mol
Exact Mass548.14
IUPAC Name5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate
SMILESCO.CO.O=C(COc1ccc(Cl)cc1Cl)OCC1O[C@H](O)CC(O)[C@@H]1O.OCC1CC(O)CO1
InChIInChI=1S/C14H16Cl2O7.C5H10O3.2CH4O/c15-7-1-2-10(8(16)3-7)21-6-13(19)22-5-11-14(20)9(17)4-12(18)23-11;6-2-5-1-4(7)3-8-5;2*1-2/h1-3,9,11-12,14,17-18,20H,4-6H2;4-7H,1-3H2;2*2H,1H3/t9?,11?,12-,14-;;;/m0.../s1
InChIKeyWXIYXHHKRPQXAL-MYMMFUBQSA-N
XLogP-0.91
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.40
LogP ≤ 5-0.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate (CID 168895976) is 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate is CO.CO.O=C(COc1ccc(Cl)cc1Cl)OCC1O[C@H](O)CC(O)[C@@H]1O.OCC1CC(O)CO1.
What is the InChIKey of 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is WXIYXHHKRPQXAL-MYMMFUBQSA-N. The full InChI is InChI=1S/C14H16Cl2O7.C5H10O3.2CH4O/c15-7-1-2-10(8(16)3-7)21-6-13(19)22-5-11-14(20)9(17)4-12(18)23-11;6-2-5-1-4(7)3-8-5;2*1-2/h1-3,9,11-12,14,17-18,20H,4-6H2;4-7H,1-3H2;2*2H,1H3/t9?,11?,12-,14-;;;/m0.../s1.
What are the key properties of 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate?
5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 549.40 g/mol, XLogP of -0.91, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)oxolan-3-ol;methanol;[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 168895976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).