(1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid

C25H25ClO8 — CID 57054641

IUPAC(1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@](OCC=Cc2ccccc2Cl)(C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C25H25ClO8/c26-19-6-2-1-4-17(19)5-3-13-33-25(24(31)32)14-20(28)23(30)21(15-25)34-22(29)12-9-16-7-10-18(27)11-8-16/h1-12,20-21,23,27-28,30H,13-15H2,(H,31,32)/t20-,21+,23+,25-/m0/s1
InChIKeyNUCCJTUIEWIOGK-JIEYXDDVSA-N
MW488.92 g/mol
LogP3.04
Rot. Bonds8

About (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid

(1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid (PubChem CID 57054641) has the molecular formula C25H25ClO8 and a molecular weight of 488.92 g/mol. Its IUPAC name is (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
PubChem CID57054641
Molecular FormulaC25H25ClO8
Molecular Weight488.92 g/mol
Exact Mass488.12
IUPAC Name(1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@](OCC=Cc2ccccc2Cl)(C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C25H25ClO8/c26-19-6-2-1-4-17(19)5-3-13-33-25(24(31)32)14-20(28)23(30)21(15-25)34-22(29)12-9-16-7-10-18(27)11-8-16/h1-12,20-21,23,27-28,30H,13-15H2,(H,31,32)/t20-,21+,23+,25-/m0/s1
InChIKeyNUCCJTUIEWIOGK-JIEYXDDVSA-N
XLogP3.04
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid (CID 57054641) is (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid is O=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@](OCC=Cc2ccccc2Cl)(C(=O)O)C[C@H](O)[C@H]1O.
What is the InChIKey of (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?
The InChIKey is NUCCJTUIEWIOGK-JIEYXDDVSA-N. The full InChI is InChI=1S/C25H25ClO8/c26-19-6-2-1-4-17(19)5-3-13-33-25(24(31)32)14-20(28)23(30)21(15-25)34-22(29)12-9-16-7-10-18(27)11-8-16/h1-12,20-21,23,27-28,30H,13-15H2,(H,31,32)/t20-,21+,23+,25-/m0/s1.
What are the key properties of (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?
(1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid has a molecular weight of 488.92 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57054641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).