(3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane

C18H25NO4 — CID 101415095

IUPAC(3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane
SMILESCC1(C)O[C@H]2[C@@H](OCc3ccccc3)[C@H]3CCOCN3C[C@@H]2O1
InChIInChI=1S/C18H25NO4/c1-18(2)22-15-10-19-12-20-9-8-14(19)16(17(15)23-18)21-11-13-6-4-3-5-7-13/h3-7,14-17H,8-12H2,1-2H3/t14-,15+,16+,17-/m1/s1
InChIKeyLQWFMHKNNFESNH-LTIDMASMSA-N
MW319.40 g/mol
LogP2.15
Rot. Bonds3

About (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane

(3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane (PubChem CID 101415095) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane.

Molecular Properties

Compound Name(3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane
PubChem CID101415095
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane
SMILESCC1(C)O[C@H]2[C@@H](OCc3ccccc3)[C@H]3CCOCN3C[C@@H]2O1
InChIInChI=1S/C18H25NO4/c1-18(2)22-15-10-19-12-20-9-8-14(19)16(17(15)23-18)21-11-13-6-4-3-5-7-13/h3-7,14-17H,8-12H2,1-2H3/t14-,15+,16+,17-/m1/s1
InChIKeyLQWFMHKNNFESNH-LTIDMASMSA-N
XLogP2.15
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane with MolForge

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Related Compounds

Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
Indolizine, octahydro-8-methoxy-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97546065
(1R,2R,6S,9R,12S)-3-methyl-12-phenyl-5,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,6]tridecan-4-one
CID 16202483
benzyl (4aR,6S,8aS)-2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 71514369
6-Methoxy-7-morpholin-4-yl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72757178
Benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 78093827
(1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
CID 101254092
(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane
CID 101369194
(1R,6R,7S,8S,8aS)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 102144018
(6R,8aS)-6-methoxy-7-morpholin-4-yl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134835555
(6S,8aS)-6-methoxy-7-morpholin-4-yl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134838559

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane?
The IUPAC name of (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane (CID 101415095) is (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane.
What is the SMILES notation for (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane?
The canonical SMILES for (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane is CC1(C)O[C@H]2[C@@H](OCc3ccccc3)[C@H]3CCOCN3C[C@@H]2O1.
What is the InChIKey of (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane?
The InChIKey is LQWFMHKNNFESNH-LTIDMASMSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2)22-15-10-19-12-20-9-8-14(19)16(17(15)23-18)21-11-13-6-4-3-5-7-13/h3-7,14-17H,8-12H2,1-2H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane?
(3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane has a molecular weight of 319.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane is sourced from PubChem (CID 101415095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).