[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate

C14H16Cl2O8 — CID 168895942

IUPAC[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16Cl2O8/c1-22-11-7(16)3-2-6(15)9(11)13(20)23-5-14(21)12(19)10(18)8(17)4-24-14/h2-3,8,10,12,17-19,21H,4-5H2,1H3/t8-,10+,12-,14-/m0/s1
InChIKeyDNKPMPQKRJUAKD-ZQYILIGKSA-N
MW383.18 g/mol
LogP-0.04
Rot. Bonds4

About [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate

[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate (PubChem CID 168895942) has the molecular formula C14H16Cl2O8 and a molecular weight of 383.18 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate
PubChem CID168895942
Molecular FormulaC14H16Cl2O8
Molecular Weight383.18 g/mol
Exact Mass382.02
IUPAC Name[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16Cl2O8/c1-22-11-7(16)3-2-6(15)9(11)13(20)23-5-14(21)12(19)10(18)8(17)4-24-14/h2-3,8,10,12,17-19,21H,4-5H2,1H3/t8-,10+,12-,14-/m0/s1
InChIKeyDNKPMPQKRJUAKD-ZQYILIGKSA-N
XLogP-0.04
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate (CID 168895942) is [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate?
The InChIKey is DNKPMPQKRJUAKD-ZQYILIGKSA-N. The full InChI is InChI=1S/C14H16Cl2O8/c1-22-11-7(16)3-2-6(15)9(11)13(20)23-5-14(21)12(19)10(18)8(17)4-24-14/h2-3,8,10,12,17-19,21H,4-5H2,1H3/t8-,10+,12-,14-/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate?
[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate has a molecular weight of 383.18 g/mol, XLogP of -0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 168895942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).