(3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

C22H24F2O6 — CID 147744077

IUPAC(3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
SMILESCc1cc(-c2cc(F)c(C)c(F)c2)ccc1[C@@H](O)[C@H]1OC2(O)C(CO)[C@@H](O)C(O)C12
InChIInChI=1S/C22H24F2O6/c1-9-5-11(12-6-15(23)10(2)16(24)7-12)3-4-13(9)18(26)21-17-20(28)19(27)14(8-25)22(17,29)30-21/h3-7,14,17-21,25-29H,8H2,1-2H3/t14?,17?,18-,19-,20?,21+,22?/m1/s1
InChIKeyHAXIQXNZSGMGIE-JAMMWPJISA-N
MW422.42 g/mol
LogP1.33
Rot. Bonds4

About (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

(3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (PubChem CID 147744077) has the molecular formula C22H24F2O6 and a molecular weight of 422.42 g/mol. Its IUPAC name is (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.

Molecular Properties

Compound Name(3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
PubChem CID147744077
Molecular FormulaC22H24F2O6
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name(3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
SMILESCc1cc(-c2cc(F)c(C)c(F)c2)ccc1[C@@H](O)[C@H]1OC2(O)C(CO)[C@@H](O)C(O)C12
InChIInChI=1S/C22H24F2O6/c1-9-5-11(12-6-15(23)10(2)16(24)7-12)3-4-13(9)18(26)21-17-20(28)19(27)14(8-25)22(17,29)30-21/h3-7,14,17-21,25-29H,8H2,1-2H3/t14?,17?,18-,19-,20?,21+,22?/m1/s1
InChIKeyHAXIQXNZSGMGIE-JAMMWPJISA-N
XLogP1.33
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol 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 (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
The IUPAC name of (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (CID 147744077) is (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.
What is the SMILES notation for (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
The canonical SMILES for (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is Cc1cc(-c2cc(F)c(C)c(F)c2)ccc1[C@@H](O)[C@H]1OC2(O)C(CO)[C@@H](O)C(O)C12.
What is the InChIKey of (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
The InChIKey is HAXIQXNZSGMGIE-JAMMWPJISA-N. The full InChI is InChI=1S/C22H24F2O6/c1-9-5-11(12-6-15(23)10(2)16(24)7-12)3-4-13(9)18(26)21-17-20(28)19(27)14(8-25)22(17,29)30-21/h3-7,14,17-21,25-29H,8H2,1-2H3/t14?,17?,18-,19-,20?,21+,22?/m1/s1.
What are the key properties of (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
(3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol has a molecular weight of 422.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-7-[(R)-[4-(3,5-difluoro-4-methylphenyl)-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is sourced from PubChem (CID 147744077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).