(1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol

C18H21NO4 — CID 134957041

IUPAC(1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
SMILESC#CC1(c2ccccc2)CN2C[C@@H](O)[C@H]3OC(C)(C)OC3[C@@H]2O1
InChIInChI=1S/C18H21NO4/c1-4-18(12-8-6-5-7-9-12)11-19-10-13(20)14-15(16(19)23-18)22-17(2,3)21-14/h1,5-9,13-16,20H,10-11H2,2-3H3/t13-,14-,15?,16+,18?/m1/s1
InChIKeySVNNVLRQPMSRIF-FTRJEVOPSA-N
MW315.37 g/mol
LogP1.07
Rot. Bonds1

About (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol

(1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol (PubChem CID 134957041) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol.

Molecular Properties

Compound Name(1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
PubChem CID134957041
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
SMILESC#CC1(c2ccccc2)CN2C[C@@H](O)[C@H]3OC(C)(C)OC3[C@@H]2O1
InChIInChI=1S/C18H21NO4/c1-4-18(12-8-6-5-7-9-12)11-19-10-13(20)14-15(16(19)23-18)22-17(2,3)21-14/h1,5-9,13-16,20H,10-11H2,2-3H3/t13-,14-,15?,16+,18?/m1/s1
InChIKeySVNNVLRQPMSRIF-FTRJEVOPSA-N
XLogP1.07
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol with MolForge

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Related Compounds

(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
CID 11812703
(3R,4R,4aS)-4-methyl-3-[(E,3R)-3-methyl-6-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-5-en-1-ynyl]-4-phenylmethoxy-1,3,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazine
CID 15119747
(6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
CID 15286464
benzyl (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134881133
benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 139199365
(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine
CID 10402736
benzyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10380488
(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
CID 15085435
2,2-Dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
CID 21364000
[6-Hexyl-1,5-bis(hydroxymethyl)-4-phenyl-2,7-dioxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol
CID 54234762
(7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
CID 59100006
(8S,9S,9aS,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
CID 59100014

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol?
The IUPAC name of (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol (CID 134957041) is (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol.
What is the SMILES notation for (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol?
The canonical SMILES for (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol is C#CC1(c2ccccc2)CN2C[C@@H](O)[C@H]3OC(C)(C)OC3[C@@H]2O1.
What is the InChIKey of (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol?
The InChIKey is SVNNVLRQPMSRIF-FTRJEVOPSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-18(12-8-6-5-7-9-12)11-19-10-13(20)14-15(16(19)23-18)22-17(2,3)21-14/h1,5-9,13-16,20H,10-11H2,2-3H3/t13-,14-,15?,16+,18?/m1/s1.
What are the key properties of (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol?
(1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol has a molecular weight of 315.37 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol is sourced from PubChem (CID 134957041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).