(2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid

C23H26ClNO6 — CID 71449783

IUPAC(2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@](O)(C[C@@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)O
InChIInChI=1S/C23H26ClNO6/c24-15-9-10-20-18(12-15)17-7-3-4-8-19(17)25(20)11-5-1-2-6-16(26)13-23(31,22(29)30)14-21(27)28/h3-4,7-10,12,16,26,31H,1-2,5-6,11,13-14H2,(H,27,28)(H,29,30)/t16-,23+/m0/s1
InChIKeyKJIAELTUVJBPAN-QMHKHESXSA-N
MW447.92 g/mol
LogP4.05
Rot. Bonds11

About (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid

(2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid (PubChem CID 71449783) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid
PubChem CID71449783
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name(2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@](O)(C[C@@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)O
InChIInChI=1S/C23H26ClNO6/c24-15-9-10-20-18(12-15)17-7-3-4-8-19(17)25(20)11-5-1-2-6-16(26)13-23(31,22(29)30)14-21(27)28/h3-4,7-10,12,16,26,31H,1-2,5-6,11,13-14H2,(H,27,28)(H,29,30)/t16-,23+/m0/s1
InChIKeyKJIAELTUVJBPAN-QMHKHESXSA-N
XLogP4.05
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid?
The IUPAC name of (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid (CID 71449783) is (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid is O=C(O)C[C@](O)(C[C@@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid?
The InChIKey is KJIAELTUVJBPAN-QMHKHESXSA-N. The full InChI is InChI=1S/C23H26ClNO6/c24-15-9-10-20-18(12-15)17-7-3-4-8-19(17)25(20)11-5-1-2-6-16(26)13-23(31,22(29)30)14-21(27)28/h3-4,7-10,12,16,26,31H,1-2,5-6,11,13-14H2,(H,27,28)(H,29,30)/t16-,23+/m0/s1.
What are the key properties of (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid?
(2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid has a molecular weight of 447.92 g/mol, XLogP of 4.05, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 71449783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).