(2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C27H30ClNO10 — CID 156578308

IUPAC(2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)C2CC(=O)N[C@@H]2C(=O)O)cc1
InChIInChI=1S/C27H30ClNO10/c1-2-37-15-6-3-13(4-7-15)20(17-10-19(31)29-21(17)25(35)36)16-9-14(5-8-18(16)28)27-24(34)22(32)23(33)26(11-30,39-27)12-38-27/h3-9,17,20-24,30,32-34H,2,10-12H2,1H3,(H,29,31)(H,35,36)/t17?,20?,21-,22-,23-,24+,26-,27-/m0/s1
InChIKeyXBAUBKYHBIHJAK-NIMICXQPSA-N
MW563.99 g/mol
LogP0.49
Rot. Bonds8

About (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 156578308) has the molecular formula C27H30ClNO10 and a molecular weight of 563.99 g/mol. Its IUPAC name is (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID156578308
Molecular FormulaC27H30ClNO10
Molecular Weight563.99 g/mol
Exact Mass563.16
IUPAC Name(2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)C2CC(=O)N[C@@H]2C(=O)O)cc1
InChIInChI=1S/C27H30ClNO10/c1-2-37-15-6-3-13(4-7-15)20(17-10-19(31)29-21(17)25(35)36)16-9-14(5-8-18(16)28)27-24(34)22(32)23(33)26(11-30,39-27)12-38-27/h3-9,17,20-24,30,32-34H,2,10-12H2,1H3,(H,29,31)(H,35,36)/t17?,20?,21-,22-,23-,24+,26-,27-/m0/s1
InChIKeyXBAUBKYHBIHJAK-NIMICXQPSA-N
XLogP0.49
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.99
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 156578308) is (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)C2CC(=O)N[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is XBAUBKYHBIHJAK-NIMICXQPSA-N. The full InChI is InChI=1S/C27H30ClNO10/c1-2-37-15-6-3-13(4-7-15)20(17-10-19(31)29-21(17)25(35)36)16-9-14(5-8-18(16)28)27-24(34)22(32)23(33)26(11-30,39-27)12-38-27/h3-9,17,20-24,30,32-34H,2,10-12H2,1H3,(H,29,31)(H,35,36)/t17?,20?,21-,22-,23-,24+,26-,27-/m0/s1.
What are the key properties of (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 563.99 g/mol, XLogP of 0.49, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-chloro-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]-(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156578308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).