(1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol

C22H33NO6 — CID 11315772

IUPAC(1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)[C@](O)(CNCCc1ccccc1)[C@H]1COC(C)(C)O[C@@H]21
InChIInChI=1S/C22H33NO6/c1-20(2)26-12-15-16(27-20)17-18(29-21(3,4)28-17)19(24)22(15,25)13-23-11-10-14-8-6-5-7-9-14/h5-9,15-19,23-25H,10-13H2,1-4H3/t15-,16+,17-,18-,19-,22-/m0/s1
InChIKeyXBVUNPVGJDWHPF-AUCYZEHXSA-N
MW407.51 g/mol
LogP1.21
Rot. Bonds5

About (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol

(1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol (PubChem CID 11315772) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol.

Molecular Properties

Compound Name(1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol
PubChem CID11315772
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name(1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)[C@](O)(CNCCc1ccccc1)[C@H]1COC(C)(C)O[C@@H]21
InChIInChI=1S/C22H33NO6/c1-20(2)26-12-15-16(27-20)17-18(29-21(3,4)28-17)19(24)22(15,25)13-23-11-10-14-8-6-5-7-9-14/h5-9,15-19,23-25H,10-13H2,1-4H3/t15-,16+,17-,18-,19-,22-/m0/s1
InChIKeyXBVUNPVGJDWHPF-AUCYZEHXSA-N
XLogP1.21
TPSA89.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol with MolForge

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Related Compounds

(1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol
CID 11254674
4,4-dimethyl-1-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 65117177
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 86345872
1-[(2-phenylethylamino)methyl]cyclopentan-1-ol
CID 65105220
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea
CID 25122537
2,2-dimethyl-4-[2-(4-phenylphenyl)ethyl]-1,3-dioxolane
CID 177308908
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid
CID 70436183
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid
CID 11374724

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol?
The IUPAC name of (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol (CID 11315772) is (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol.
What is the SMILES notation for (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol?
The canonical SMILES for (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol is CC1(C)O[C@@H]2[C@H](O1)[C@H](O)[C@](O)(CNCCc1ccccc1)[C@H]1COC(C)(C)O[C@@H]21.
What is the InChIKey of (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol?
The InChIKey is XBVUNPVGJDWHPF-AUCYZEHXSA-N. The full InChI is InChI=1S/C22H33NO6/c1-20(2)26-12-15-16(27-20)17-18(29-21(3,4)28-17)19(24)22(15,25)13-23-11-10-14-8-6-5-7-9-14/h5-9,15-19,23-25H,10-13H2,1-4H3/t15-,16+,17-,18-,19-,22-/m0/s1.
What are the key properties of (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol?
(1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol has a molecular weight of 407.51 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol is sourced from PubChem (CID 11315772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).