1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone

C27H31NO3 — CID 159593151

IUPAC1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCC[C@@]12CCC3(C[C@@H]1CC=Cc1cc(C(=O)Cc4cccnc4C)ccc12)OCCO3
InChIInChI=1S/C27H31NO3/c1-3-26-11-12-27(30-14-15-31-27)18-23(26)8-4-6-21-16-22(9-10-24(21)26)25(29)17-20-7-5-13-28-19(20)2/h4-7,9-10,13,16,23H,3,8,11-12,14-15,17-18H2,1-2H3/t23-,26+/m0/s1
InChIKeyYOLZSUZDRWBDPG-JYFHCDHNSA-N
MW417.55 g/mol
LogP5.42
Rot. Bonds4

About 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone

1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 159593151) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone
PubChem CID159593151
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCC[C@@]12CCC3(C[C@@H]1CC=Cc1cc(C(=O)Cc4cccnc4C)ccc12)OCCO3
InChIInChI=1S/C27H31NO3/c1-3-26-11-12-27(30-14-15-31-27)18-23(26)8-4-6-21-16-22(9-10-24(21)26)25(29)17-20-7-5-13-28-19(20)2/h4-7,9-10,13,16,23H,3,8,11-12,14-15,17-18H2,1-2H3/t23-,26+/m0/s1
InChIKeyYOLZSUZDRWBDPG-JYFHCDHNSA-N
XLogP5.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone (CID 159593151) is 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone is CC[C@@]12CCC3(C[C@@H]1CC=Cc1cc(C(=O)Cc4cccnc4C)ccc12)OCCO3.
What is the InChIKey of 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The InChIKey is YOLZSUZDRWBDPG-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H31NO3/c1-3-26-11-12-27(30-14-15-31-27)18-23(26)8-4-6-21-16-22(9-10-24(21)26)25(29)17-20-7-5-13-28-19(20)2/h4-7,9-10,13,16,23H,3,8,11-12,14-15,17-18H2,1-2H3/t23-,26+/m0/s1.
What are the key properties of 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone?
1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 417.55 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 159593151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).