(5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one

C20H25NO3 — CID 14863762

IUPAC(5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H](CN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)OC1=O
InChIInChI=1S/C20H25NO3/c1-12-8-16(24-19(12)23)11-21-7-6-20(3)13(2)18(21)9-14-4-5-15(22)10-17(14)20/h4-5,10,13,16,18,22H,1,6-9,11H2,2-3H3/t13-,16+,18+,20+/m0/s1
InChIKeyFXAWKCNYVHSHJZ-QRXJHHFZSA-N
MW327.42 g/mol
LogP2.79
Rot. Bonds2

About (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one

(5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one (PubChem CID 14863762) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one
PubChem CID14863762
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one
SMILESC=C1C[C@H](CN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)OC1=O
InChIInChI=1S/C20H25NO3/c1-12-8-16(24-19(12)23)11-21-7-6-20(3)13(2)18(21)9-14-4-5-15(22)10-17(14)20/h4-5,10,13,16,18,22H,1,6-9,11H2,2-3H3/t13-,16+,18+,20+/m0/s1
InChIKeyFXAWKCNYVHSHJZ-QRXJHHFZSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[[(1S,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]oxolan-2-one
CID 73355913
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1S,9S,13S)-1,13-dimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3036222
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797
(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353
(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320
(1S,9S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 91809066
(1R,9R,13R)-10-(furan-2-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 71716573
(1S,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 6328623
(1S,9S,13S)-10-(3-fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 134611799
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(1S,9S)-1,13-dimethyl-10-[(Z)-2-methylbut-2-enyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 169433586

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one?
The IUPAC name of (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one (CID 14863762) is (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one is C=C1C[C@H](CN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)OC1=O.
What is the InChIKey of (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one?
The InChIKey is FXAWKCNYVHSHJZ-QRXJHHFZSA-N. The full InChI is InChI=1S/C20H25NO3/c1-12-8-16(24-19(12)23)11-21-7-6-20(3)13(2)18(21)9-14-4-5-15(22)10-17(14)20/h4-5,10,13,16,18,22H,1,6-9,11H2,2-3H3/t13-,16+,18+,20+/m0/s1.
What are the key properties of (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one?
(5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one has a molecular weight of 327.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 14863762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).