(1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C25H21ClN2O4 — CID 58070849

IUPAC(1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(Oc2cnc3cc(Cl)ccc3n2)cc(C)c1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C25H21ClN2O4/c1-11-7-14(31-19-10-27-16-9-13(26)3-4-15(16)28-19)8-12(2)20(11)23-24(29)21-17-5-6-18(32-17)22(21)25(23)30/h3-4,7-10,17-18,21-22,29H,5-6H2,1-2H3/t17-,18+,21+,22-/m0/s1
InChIKeyKMRSITNRTODZMK-KKXYHZGYSA-N
MW448.91 g/mol
LogP5.34
Rot. Bonds3

About (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 58070849) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID58070849
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(Oc2cnc3cc(Cl)ccc3n2)cc(C)c1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C25H21ClN2O4/c1-11-7-14(31-19-10-27-16-9-13(26)3-4-15(16)28-19)8-12(2)20(11)23-24(29)21-17-5-6-18(32-17)22(21)25(23)30/h3-4,7-10,17-18,21-22,29H,5-6H2,1-2H3/t17-,18+,21+,22-/m0/s1
InChIKeyKMRSITNRTODZMK-KKXYHZGYSA-N
XLogP5.34
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 58070849) is (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(Oc2cnc3cc(Cl)ccc3n2)cc(C)c1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is KMRSITNRTODZMK-KKXYHZGYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-11-7-14(31-19-10-27-16-9-13(26)3-4-15(16)28-19)8-12(2)20(11)23-24(29)21-17-5-6-18(32-17)22(21)25(23)30/h3-4,7-10,17-18,21-22,29H,5-6H2,1-2H3/t17-,18+,21+,22-/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 448.91 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 58070849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).