[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate

C14H16Cl2O7 — CID 168895934

IUPAC[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OCC1O[C@H](O)CC(O)[C@@H]1O
InChIInChI=1S/C14H16Cl2O7/c1-21-13-7(16)3-2-6(15)11(13)14(20)22-5-9-12(19)8(17)4-10(18)23-9/h2-3,8-10,12,17-19H,4-5H2,1H3/t8?,9?,10-,12-/m0/s1
InChIKeyFRTZSQZKETZTFA-GZJRGEOXSA-N
MW367.18 g/mol
LogP0.99
Rot. Bonds4

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

[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate (PubChem CID 168895934) has the molecular formula C14H16Cl2O7 and a molecular weight of 367.18 g/mol. Its IUPAC name is [(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate
PubChem CID168895934
Molecular FormulaC14H16Cl2O7
Molecular Weight367.18 g/mol
Exact Mass366.03
IUPAC Name[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OCC1O[C@H](O)CC(O)[C@@H]1O
InChIInChI=1S/C14H16Cl2O7/c1-21-13-7(16)3-2-6(15)11(13)14(20)22-5-9-12(19)8(17)4-10(18)23-9/h2-3,8-10,12,17-19H,4-5H2,1H3/t8?,9?,10-,12-/m0/s1
InChIKeyFRTZSQZKETZTFA-GZJRGEOXSA-N
XLogP0.99
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of [(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate (CID 168895934) is [(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for [(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for [(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)OCC1O[C@H](O)CC(O)[C@@H]1O.
What is the InChIKey of [(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate?
The InChIKey is FRTZSQZKETZTFA-GZJRGEOXSA-N. The full InChI is InChI=1S/C14H16Cl2O7/c1-21-13-7(16)3-2-6(15)11(13)14(20)22-5-9-12(19)8(17)4-10(18)23-9/h2-3,8-10,12,17-19H,4-5H2,1H3/t8?,9?,10-,12-/m0/s1.
What are the key properties of [(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate?
[(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate has a molecular weight of 367.18 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3,4,6-trihydroxyoxan-2-yl]methyl 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 168895934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).