(1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C25H25NO5 — CID 71032697

IUPAC(1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@]3(C)[C@@H]4CC(c5cccc([N+](=O)[O-])c5)[C@@H](O4)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C25H25NO5/c1-12-8-13(2)19(14(3)9-12)20-22(27)21-23-17(11-18(31-23)25(21,4)24(20)28)15-6-5-7-16(10-15)26(29)30/h5-10,17-18,21,23,28H,11H2,1-4H3/t17?,18-,21+,23+,25-/m0/s1
InChIKeyCRHYTCMTQZALDE-BGJJYGNWSA-N
MW419.48 g/mol
LogP4.95
Rot. Bonds3

About (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 71032697) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID71032697
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@]3(C)[C@@H]4CC(c5cccc([N+](=O)[O-])c5)[C@@H](O4)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C25H25NO5/c1-12-8-13(2)19(14(3)9-12)20-22(27)21-23-17(11-18(31-23)25(21,4)24(20)28)15-6-5-7-16(10-15)26(29)30/h5-10,17-18,21,23,28H,11H2,1-4H3/t17?,18-,21+,23+,25-/m0/s1
InChIKeyCRHYTCMTQZALDE-BGJJYGNWSA-N
XLogP4.95
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 71032697) is (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(C)c(C2=C(O)[C@@]3(C)[C@@H]4CC(c5cccc([N+](=O)[O-])c5)[C@@H](O4)[C@H]3C2=O)c(C)c1.
What is the InChIKey of (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is CRHYTCMTQZALDE-BGJJYGNWSA-N. The full InChI is InChI=1S/C25H25NO5/c1-12-8-13(2)19(14(3)9-12)20-22(27)21-23-17(11-18(31-23)25(21,4)24(20)28)15-6-5-7-16(10-15)26(29)30/h5-10,17-18,21,23,28H,11H2,1-4H3/t17?,18-,21+,23+,25-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 419.48 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-5-hydroxy-6-methyl-9-(3-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 71032697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).