(4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane

C16H22Cl2O6 — CID 168895888

IUPAC(4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane
SMILESCC.COc1c(Cl)ccc(Cl)c1C(=O)OCC1CC(O)CC(O)O1
InChIInChI=1S/C14H16Cl2O6.C2H6/c1-20-13-10(16)3-2-9(15)12(13)14(19)21-6-8-4-7(17)5-11(18)22-8;1-2/h2-3,7-8,11,17-18H,4-6H2,1H3;1-2H3
InChIKeyDYBCALOFHBPPOQ-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.04
Rot. Bonds4

About (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane

(4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane (PubChem CID 168895888) has the molecular formula C16H22Cl2O6 and a molecular weight of 381.25 g/mol. Its IUPAC name is (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane.

Molecular Properties

Compound Name(4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane
PubChem CID168895888
Molecular FormulaC16H22Cl2O6
Molecular Weight381.25 g/mol
Exact Mass380.08
IUPAC Name(4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane
SMILESCC.COc1c(Cl)ccc(Cl)c1C(=O)OCC1CC(O)CC(O)O1
InChIInChI=1S/C14H16Cl2O6.C2H6/c1-20-13-10(16)3-2-9(15)12(13)14(19)21-6-8-4-7(17)5-11(18)22-8;1-2/h2-3,7-8,11,17-18H,4-6H2,1H3;1-2H3
InChIKeyDYBCALOFHBPPOQ-UHFFFAOYSA-N
XLogP3.04
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate
CID 168895934
2-aminoethyl 3,6-dichloro-2-methoxybenzoate;hydrochloride
CID 169177858
[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate
CID 168895942
2-(2-aminoethoxy)ethyl 3,6-dichloro-2-methoxybenzoate
CID 68783214
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
2-[2-(dimethylamino)ethoxy]ethyl 3,6-dichloro-2-methoxybenzoate
CID 166995748
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
(4-hydroxy-6-methoxyoxan-2-yl)methyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 142600396
[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate
CID 164870384

Frequently Asked Questions

What is the IUPAC name of (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane?
The IUPAC name of (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane (CID 168895888) is (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane.
What is the SMILES notation for (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane?
The canonical SMILES for (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane is CC.COc1c(Cl)ccc(Cl)c1C(=O)OCC1CC(O)CC(O)O1.
What is the InChIKey of (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane?
The InChIKey is DYBCALOFHBPPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O6.C2H6/c1-20-13-10(16)3-2-9(15)12(13)14(19)21-6-8-4-7(17)5-11(18)22-8;1-2/h2-3,7-8,11,17-18H,4-6H2,1H3;1-2H3.
What are the key properties of (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane?
(4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane has a molecular weight of 381.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dihydroxyoxan-2-yl)methyl 3,6-dichloro-2-methoxybenzoate;ethane is sourced from PubChem (CID 168895888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).