[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate

C24H29ClO9 — CID 141370016

IUPAC[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate
SMILESCCOc1ccc(Cc2cc([C@@]3(O)O[C@H](COC(=O)COC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C24H29ClO9/c1-3-32-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)25)24(30)23(29)22(28)21(27)19(34-24)12-33-20(26)13-31-2/h4-9,11,19,21-23,27-30H,3,10,12-13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyYWBNYEANODSPDQ-PFKOEMKTSA-N
MW496.94 g/mol
LogP1.15
Rot. Bonds9

About [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate

[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate (PubChem CID 141370016) has the molecular formula C24H29ClO9 and a molecular weight of 496.94 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate
PubChem CID141370016
Molecular FormulaC24H29ClO9
Molecular Weight496.94 g/mol
Exact Mass496.15
IUPAC Name[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate
SMILESCCOc1ccc(Cc2cc([C@@]3(O)O[C@H](COC(=O)COC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C24H29ClO9/c1-3-32-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)25)24(30)23(29)22(28)21(27)19(34-24)12-33-20(26)13-31-2/h4-9,11,19,21-23,27-30H,3,10,12-13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyYWBNYEANODSPDQ-PFKOEMKTSA-N
XLogP1.15
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate (CID 141370016) is [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate is CCOc1ccc(Cc2cc([C@@]3(O)O[C@H](COC(=O)COC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate?
The InChIKey is YWBNYEANODSPDQ-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H29ClO9/c1-3-32-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)25)24(30)23(29)22(28)21(27)19(34-24)12-33-20(26)13-31-2/h4-9,11,19,21-23,27-30H,3,10,12-13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate?
[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate has a molecular weight of 496.94 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate is sourced from PubChem (CID 141370016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).