(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid

C12H9Cl5O7 — CID 131876757

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H9Cl5O7/c13-1-2(14)4(16)9(5(17)3(1)15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h6-8,10,12,18-20H,(H,21,22)/t6-,7-,8+,10-,12+/m0/s1
InChIKeyKYVJLPHWVYWVPT-COGRHJPHSA-N
MW442.46 g/mol
LogP2.22
Rot. Bonds3

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid (PubChem CID 131876757) has the molecular formula C12H9Cl5O7 and a molecular weight of 442.46 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid
PubChem CID131876757
Molecular FormulaC12H9Cl5O7
Molecular Weight442.46 g/mol
Exact Mass439.88
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H9Cl5O7/c13-1-2(14)4(16)9(5(17)3(1)15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h6-8,10,12,18-20H,(H,21,22)/t6-,7-,8+,10-,12+/m0/s1
InChIKeyKYVJLPHWVYWVPT-COGRHJPHSA-N
XLogP2.22
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid (CID 131876757) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid?
The InChIKey is KYVJLPHWVYWVPT-COGRHJPHSA-N. The full InChI is InChI=1S/C12H9Cl5O7/c13-1-2(14)4(16)9(5(17)3(1)15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h6-8,10,12,18-20H,(H,21,22)/t6-,7-,8+,10-,12+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid has a molecular weight of 442.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 131876757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).