(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

C24H17ClF3NO6 — CID 129138737

IUPAC(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H17ClF3NO6/c25-14-10-16-19(29-11-14)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,35-16)13-6-8-15(9-7-13)34-24(26,27)28/h1-11,17-18,20,30,33H,(H,31,32)/t17-,18-,20-,22+,23+/m1/s1
InChIKeyFZXHGKHMXWNLDX-DCPIRQFCSA-N
MW507.85 g/mol
LogP3.97
Rot. Bonds4

About (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129138737) has the molecular formula C24H17ClF3NO6 and a molecular weight of 507.85 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID129138737
Molecular FormulaC24H17ClF3NO6
Molecular Weight507.85 g/mol
Exact Mass507.07
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H17ClF3NO6/c25-14-10-16-19(29-11-14)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,35-16)13-6-8-15(9-7-13)34-24(26,27)28/h1-11,17-18,20,30,33H,(H,31,32)/t17-,18-,20-,22+,23+/m1/s1
InChIKeyFZXHGKHMXWNLDX-DCPIRQFCSA-N
XLogP3.97
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129138737) is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is O=C(O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is FZXHGKHMXWNLDX-DCPIRQFCSA-N. The full InChI is InChI=1S/C24H17ClF3NO6/c25-14-10-16-19(29-11-14)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,35-16)13-6-8-15(9-7-13)34-24(26,27)28/h1-11,17-18,20,30,33H,(H,31,32)/t17-,18-,20-,22+,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid has a molecular weight of 507.85 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is sourced from PubChem (CID 129138737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).