(1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane

C25H31NO4 — CID 10764014

IUPAC(1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3CN(C(c3ccccc3)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C25H31NO4/c1-24(2)27-19-15-26(16-20-23(22(19)29-24)30-25(3,4)28-20)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-23H,15-16H2,1-4H3/t19-,20-,22-,23-/m0/s1
InChIKeyGUPYSEOGVIYPGO-SQOUVECCSA-N
MW409.53 g/mol
LogP4.13
Rot. Bonds3

About (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane

(1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane (PubChem CID 10764014) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane.

Molecular Properties

Compound Name(1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane
PubChem CID10764014
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3CN(C(c3ccccc3)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C25H31NO4/c1-24(2)27-19-15-26(16-20-23(22(19)29-24)30-25(3,4)28-20)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-23H,15-16H2,1-4H3/t19-,20-,22-,23-/m0/s1
InChIKeyGUPYSEOGVIYPGO-SQOUVECCSA-N
XLogP4.13
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane with MolForge

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Related Compounds

(1R,2R,6R,10R)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane
CID 10692883
(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
CID 11277740
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 56651055
N-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzhydrylhydroxylamine
CID 135012986
(1S,2S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane
CID 135065060
N-Benzyl-3,5-dideoxy-3,5-imino-1,2-O-isopropylidene-beta-L-lyxofuranose
CID 135066208
1-Amino-N,N-dibenzyl-1,6-dideoxy-beta-L-fructofuranose
CID 139067593
(3aR,4S,8S,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10266400
(3aR,4S,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10379639
(1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene
CID 102213668
(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N,N-dibenzylethanamine
CID 69726978
N,N-dibenzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanamine
CID 3731808

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane?
The IUPAC name of (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane (CID 10764014) is (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane.
What is the SMILES notation for (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane?
The canonical SMILES for (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane is CC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3CN(C(c3ccccc3)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane?
The InChIKey is GUPYSEOGVIYPGO-SQOUVECCSA-N. The full InChI is InChI=1S/C25H31NO4/c1-24(2)27-19-15-26(16-20-23(22(19)29-24)30-25(3,4)28-20)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-23H,15-16H2,1-4H3/t19-,20-,22-,23-/m0/s1.
What are the key properties of (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane?
(1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane has a molecular weight of 409.53 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane is sourced from PubChem (CID 10764014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).