(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione

C22H24Cl2O8 — CID 91056807

IUPAC(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
SMILESCOc1ccc(CC(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)Cc2ccc(OC)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H24Cl2O8/c1-31-17-5-3-11(7-13(17)23)9-15(25)19(27)21(29)22(30)20(28)16(26)10-12-4-6-18(32-2)14(24)8-12/h3-8,15-16,19-20,25-28H,9-10H2,1-2H3/t15?,16?,19-,20+
InChIKeyAKFIJAZGYCXTKU-BIUPVWIKSA-N
MW487.33 g/mol
LogP1.38
Rot. Bonds11

About (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione

(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione (PubChem CID 91056807) has the molecular formula C22H24Cl2O8 and a molecular weight of 487.33 g/mol. Its IUPAC name is (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione.

Molecular Properties

Compound Name(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
PubChem CID91056807
Molecular FormulaC22H24Cl2O8
Molecular Weight487.33 g/mol
Exact Mass486.08
IUPAC Name(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
SMILESCOc1ccc(CC(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)Cc2ccc(OC)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H24Cl2O8/c1-31-17-5-3-11(7-13(17)23)9-15(25)19(27)21(29)22(30)20(28)16(26)10-12-4-6-18(32-2)14(24)8-12/h3-8,15-16,19-20,25-28H,9-10H2,1-2H3/t15?,16?,19-,20+
InChIKeyAKFIJAZGYCXTKU-BIUPVWIKSA-N
XLogP1.38
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
5-(3-chloro-4-methoxyphenyl)pentane-2,3-diol
CID 83928573
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
CID 83928473
3-(3-chloro-4-methoxyphenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133241239
2-[1-(3-chloro-4-methoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928582
N-[(3-chloro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140765
2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
CID 130611614
1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
CID 58139123
pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
CID 5276844

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione?
The IUPAC name of (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione (CID 91056807) is (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione.
What is the SMILES notation for (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione?
The canonical SMILES for (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione is COc1ccc(CC(O)[C@H](O)C(=O)C(=O)[C@H](O)C(O)Cc2ccc(OC)c(Cl)c2)cc1Cl.
What is the InChIKey of (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione?
The InChIKey is AKFIJAZGYCXTKU-BIUPVWIKSA-N. The full InChI is InChI=1S/C22H24Cl2O8/c1-31-17-5-3-11(7-13(17)23)9-15(25)19(27)21(29)22(30)20(28)16(26)10-12-4-6-18(32-2)14(24)8-12/h3-8,15-16,19-20,25-28H,9-10H2,1-2H3/t15?,16?,19-,20+.
What are the key properties of (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione?
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione has a molecular weight of 487.33 g/mol, XLogP of 1.38, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione is sourced from PubChem (CID 91056807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).