(4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one

C18H23NO3 — CID 134573196

IUPAC(4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one
SMILESCc1ccc(CO[C@]23C4CC[C@H]2OC(=O)C3C[C@@H](C)C4)cn1
InChIInChI=1S/C18H23NO3/c1-11-7-14-5-6-16-18(14,15(8-11)17(20)22-16)21-10-13-4-3-12(2)19-9-13/h3-4,9,11,14-16H,5-8,10H2,1-2H3/t11-,14?,15?,16+,18-/m0/s1
InChIKeyHOMAYUDLYLLATG-BWIXQBCBSA-N
MW301.39 g/mol
LogP3.03
Rot. Bonds3

About (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one

(4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one (PubChem CID 134573196) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one.

Molecular Properties

Compound Name(4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one
PubChem CID134573196
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one
SMILESCc1ccc(CO[C@]23C4CC[C@H]2OC(=O)C3C[C@@H](C)C4)cn1
InChIInChI=1S/C18H23NO3/c1-11-7-14-5-6-16-18(14,15(8-11)17(20)22-16)21-10-13-4-3-12(2)19-9-13/h3-4,9,11,14-16H,5-8,10H2,1-2H3/t11-,14?,15?,16+,18-/m0/s1
InChIKeyHOMAYUDLYLLATG-BWIXQBCBSA-N
XLogP3.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one?
The IUPAC name of (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one (CID 134573196) is (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one.
What is the SMILES notation for (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one?
The canonical SMILES for (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one is Cc1ccc(CO[C@]23C4CC[C@H]2OC(=O)C3C[C@@H](C)C4)cn1.
What is the InChIKey of (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one?
The InChIKey is HOMAYUDLYLLATG-BWIXQBCBSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11-7-14-5-6-16-18(14,15(8-11)17(20)22-16)21-10-13-4-3-12(2)19-9-13/h3-4,9,11,14-16H,5-8,10H2,1-2H3/t11-,14?,15?,16+,18-/m0/s1.
What are the key properties of (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one?
(4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one has a molecular weight of 301.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9S,11S)-9-methyl-11-[(6-methyl-3-pyridinyl)methoxy]-3-oxatricyclo[5.3.1.04,11]undecan-2-one is sourced from PubChem (CID 134573196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).