methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

C8H13ClO6 — CID 134855957

IUPACmethyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1Cl
InChIInChI=1S/C8H13ClO6/c1-15-7(13)8(14)2-3(10)4(11)5(12)6(8)9/h3-6,10-12,14H,2H2,1H3/t3-,4+,5+,6+,8-/m1/s1
InChIKeyRQACZZPVYAIELK-HKRSETLCSA-N
MW240.64 g/mol
LogP-2.02
Rot. Bonds1

About methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (PubChem CID 134855957) has the molecular formula C8H13ClO6 and a molecular weight of 240.64 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
PubChem CID134855957
Molecular FormulaC8H13ClO6
Molecular Weight240.64 g/mol
Exact Mass240.04
IUPAC Namemethyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1Cl
InChIInChI=1S/C8H13ClO6/c1-15-7(13)8(14)2-3(10)4(11)5(12)6(8)9/h3-6,10-12,14H,2H2,1H3/t3-,4+,5+,6+,8-/m1/s1
InChIKeyRQACZZPVYAIELK-HKRSETLCSA-N
XLogP-2.02
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 134830548
methyl (3aS,4S,5S,7R,7aS)-4-chloro-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 134855869
4-[Tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 134975357
Methyl 2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 134975358
methyl (1R,3S,4S,5R)-2-chloro-3,4,5-trihydroxycyclohexane-1-carboxylate
CID 60076503
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 150342962
trans-(3S,5S)-3,5-dichloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 150771688
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 162312714
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;phosphoric acid
CID 172767549
cis-(3S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carbaldehyde
CID 177733797
ethyl (3R,4R,5R)-3-chloro-4-hydroxy-5-pentan-3-yloxycyclohexane-1-carboxylate
CID 176481540

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (CID 134855957) is methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1Cl.
What is the InChIKey of methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The InChIKey is RQACZZPVYAIELK-HKRSETLCSA-N. The full InChI is InChI=1S/C8H13ClO6/c1-15-7(13)8(14)2-3(10)4(11)5(12)6(8)9/h3-6,10-12,14H,2H2,1H3/t3-,4+,5+,6+,8-/m1/s1.
What are the key properties of methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate has a molecular weight of 240.64 g/mol, XLogP of -2.02, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 134855957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).