(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane

C16H21NO3 — CID 102411399

IUPAC(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H]1CN1C[C@@H]2OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2)19-14-12-8-17(12)9-13(15(14)20-16)18-10-11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15-,17?/m1/s1
InChIKeyOMTRIPYFBKEABP-JPEUKKKJSA-N
MW275.35 g/mol
LogP1.79
Rot. Bonds3

About (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane

(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane (PubChem CID 102411399) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane.

Molecular Properties

Compound Name(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane
PubChem CID102411399
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H]1CN1C[C@@H]2OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2)19-14-12-8-17(12)9-13(15(14)20-16)18-10-11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15-,17?/m1/s1
InChIKeyOMTRIPYFBKEABP-JPEUKKKJSA-N
XLogP1.79
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024
(3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
CID 102411405
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane
CID 101127715
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
CID 10995616
(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
CID 101198831
(3aS,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane?
The IUPAC name of (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane (CID 102411399) is (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane.
What is the SMILES notation for (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane?
The canonical SMILES for (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane is CC1(C)O[C@H]2[C@H](O1)[C@H]1CN1C[C@@H]2OCc1ccccc1.
What is the InChIKey of (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane?
The InChIKey is OMTRIPYFBKEABP-JPEUKKKJSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2)19-14-12-8-17(12)9-13(15(14)20-16)18-10-11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15-,17?/m1/s1.
What are the key properties of (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane?
(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane has a molecular weight of 275.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane is sourced from PubChem (CID 102411399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).