[(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

C16H20Cl2O8 — CID 58925620

IUPAC[(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
SMILESCCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@@H](C)O[C@@H](O)[C@H]1OC
InChIInChI=1S/C16H20Cl2O8/c1-4-6-7(11(20)9(18)12(21)8(6)17)15(22)26-13-10(19)5(2)25-16(23)14(13)24-3/h5,10,13-14,16,19-21,23H,4H2,1-3H3/t5-,10-,13+,14+,16-/m1/s1
InChIKeyVBHSMPUHODNGNR-UTMXKIGISA-N
MW411.23 g/mol
LogP1.61
Rot. Bonds4

About [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

[(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate (PubChem CID 58925620) has the molecular formula C16H20Cl2O8 and a molecular weight of 411.23 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
PubChem CID58925620
Molecular FormulaC16H20Cl2O8
Molecular Weight411.23 g/mol
Exact Mass410.05
IUPAC Name[(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
SMILESCCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@@H](C)O[C@@H](O)[C@H]1OC
InChIInChI=1S/C16H20Cl2O8/c1-4-6-7(11(20)9(18)12(21)8(6)17)15(22)26-13-10(19)5(2)25-16(23)14(13)24-3/h5,10,13-14,16,19-21,23H,4H2,1-3H3/t5-,10-,13+,14+,16-/m1/s1
InChIKeyVBHSMPUHODNGNR-UTMXKIGISA-N
XLogP1.61
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate (CID 58925620) is [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate is CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@@H](C)O[C@@H](O)[C@H]1OC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate?
The InChIKey is VBHSMPUHODNGNR-UTMXKIGISA-N. The full InChI is InChI=1S/C16H20Cl2O8/c1-4-6-7(11(20)9(18)12(21)8(6)17)15(22)26-13-10(19)5(2)25-16(23)14(13)24-3/h5,10,13-14,16,19-21,23H,4H2,1-3H3/t5-,10-,13+,14+,16-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate?
[(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate has a molecular weight of 411.23 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2,5-dihydroxy-3-methoxy-6-methyloxan-4-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate is sourced from PubChem (CID 58925620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).