(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol

C23H28O6 — CID 22828662

IUPAC(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESCCc1ccc(C2C(O)[C@@]3(O)C(c4ccc(C)cc4)[C@@](O)([C@H](O)CO)[C@@]23O)cc1
InChIInChI=1S/C23H28O6/c1-3-14-6-10-15(11-7-14)18-20(26)22(28)19(16-8-4-13(2)5-9-16)21(27,17(25)12-24)23(18,22)29/h4-11,17-20,24-29H,3,12H2,1-2H3/t17-,18?,19?,20?,21+,22+,23+/m1/s1
InChIKeyLXEPEZPIHBYXDZ-YVLWGGILSA-N
MW400.47 g/mol
LogP0.36
Rot. Bonds5

About (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol

(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol (PubChem CID 22828662) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
PubChem CID22828662
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESCCc1ccc(C2C(O)[C@@]3(O)C(c4ccc(C)cc4)[C@@](O)([C@H](O)CO)[C@@]23O)cc1
InChIInChI=1S/C23H28O6/c1-3-14-6-10-15(11-7-14)18-20(26)22(28)19(16-8-4-13(2)5-9-16)21(27,17(25)12-24)23(18,22)29/h4-11,17-20,24-29H,3,12H2,1-2H3/t17-,18?,19?,20?,21+,22+,23+/m1/s1
InChIKeyLXEPEZPIHBYXDZ-YVLWGGILSA-N
XLogP0.36
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The IUPAC name of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol (CID 22828662) is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol.
What is the SMILES notation for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The canonical SMILES for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is CCc1ccc(C2C(O)[C@@]3(O)C(c4ccc(C)cc4)[C@@](O)([C@H](O)CO)[C@@]23O)cc1.
What is the InChIKey of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The InChIKey is LXEPEZPIHBYXDZ-YVLWGGILSA-N. The full InChI is InChI=1S/C23H28O6/c1-3-14-6-10-15(11-7-14)18-20(26)22(28)19(16-8-4-13(2)5-9-16)21(27,17(25)12-24)23(18,22)29/h4-11,17-20,24-29H,3,12H2,1-2H3/t17-,18?,19?,20?,21+,22+,23+/m1/s1.
What are the key properties of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol has a molecular weight of 400.47 g/mol, XLogP of 0.36, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is sourced from PubChem (CID 22828662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).