2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol

C24H29NO6 — CID 131882990

IUPAC2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(c4ccccc4)O[C@@H]3CN(CCO)c3ccccc3)[C@H]2O1
InChIInChI=1S/C24H29NO6/c1-24(2)30-21-20-19(28-23(21)31-24)18(27-22(29-20)16-9-5-3-6-10-16)15-25(13-14-26)17-11-7-4-8-12-17/h3-12,18-23,26H,13-15H2,1-2H3/t18-,19-,20+,21-,22?,23-/m1/s1
InChIKeyRLFNKZCKXDYWCT-YYKQMJRKSA-N
MW427.50 g/mol
LogP2.84
Rot. Bonds6

About 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol

2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol (PubChem CID 131882990) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol
PubChem CID131882990
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(c4ccccc4)O[C@@H]3CN(CCO)c3ccccc3)[C@H]2O1
InChIInChI=1S/C24H29NO6/c1-24(2)30-21-20-19(28-23(21)31-24)18(27-22(29-20)16-9-5-3-6-10-16)15-25(13-14-26)17-11-7-4-8-12-17/h3-12,18-23,26H,13-15H2,1-2H3/t18-,19-,20+,21-,22?,23-/m1/s1
InChIKeyRLFNKZCKXDYWCT-YYKQMJRKSA-N
XLogP2.84
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,6S,8R,9S,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 129440626
[(1S,2R,6R,8S,9R,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 135016015
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 10564691
[(2R,4R,5R)-5-[(2S,4R,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 34174718
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 101334742
[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 719727
(1R,2S,4R,7R,9S,10R,11R)-9-methoxy-13,13-dimethyl-4-phenyl-11-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,5,8,12,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 23254325
(2R,4aR,6S,7S,8R,8aR)-6-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11027658
2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanol
CID 118151829
N-[(3aR,5S,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylbenzamide
CID 162845505
(1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 102291283
2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 101076928

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol?
The IUPAC name of 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol (CID 131882990) is 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol.
What is the SMILES notation for 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol?
The canonical SMILES for 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol is CC1(C)O[C@H]2O[C@H]3[C@H](OC(c4ccccc4)O[C@@H]3CN(CCO)c3ccccc3)[C@H]2O1.
What is the InChIKey of 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol?
The InChIKey is RLFNKZCKXDYWCT-YYKQMJRKSA-N. The full InChI is InChI=1S/C24H29NO6/c1-24(2)30-21-20-19(28-23(21)31-24)18(27-22(29-20)16-9-5-3-6-10-16)15-25(13-14-26)17-11-7-4-8-12-17/h3-12,18-23,26H,13-15H2,1-2H3/t18-,19-,20+,21-,22?,23-/m1/s1.
What are the key properties of 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol?
2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol has a molecular weight of 427.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl]anilino]ethanol is sourced from PubChem (CID 131882990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).