(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide

C28H45NO5Si — CID 131667809

IUPAC(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide
SMILESCC1(C)COC2(C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)N[C@H](CO)c4ccccc4)[C@H]3C2)OC1
InChIInChI=1S/C28H45NO5Si/c1-26(2,3)35(6,7)34-23-13-20-14-28(32-17-27(4,5)18-33-28)15-21(20)24(23)25(31)29-22(16-30)19-11-9-8-10-12-19/h8-12,20-24,30H,13-18H2,1-7H3,(H,29,31)/t20-,21+,22-,23-,24-/m1/s1
InChIKeyRFODHSIIJZKRDJ-KEJFTWOCSA-N
MW503.76 g/mol
LogP5.04
Rot. Bonds6

About (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide

(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide (PubChem CID 131667809) has the molecular formula C28H45NO5Si and a molecular weight of 503.76 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide
PubChem CID131667809
Molecular FormulaC28H45NO5Si
Molecular Weight503.76 g/mol
Exact Mass503.31
IUPAC Name(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide
SMILESCC1(C)COC2(C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)N[C@H](CO)c4ccccc4)[C@H]3C2)OC1
InChIInChI=1S/C28H45NO5Si/c1-26(2,3)35(6,7)34-23-13-20-14-28(32-17-27(4,5)18-33-28)15-21(20)24(23)25(31)29-22(16-30)19-11-9-8-10-12-19/h8-12,20-24,30H,13-18H2,1-7H3,(H,29,31)/t20-,21+,22-,23-,24-/m1/s1
InChIKeyRFODHSIIJZKRDJ-KEJFTWOCSA-N
XLogP5.04
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide?
The IUPAC name of (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide (CID 131667809) is (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide.
What is the SMILES notation for (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide?
The canonical SMILES for (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide is CC1(C)COC2(C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)N[C@H](CO)c4ccccc4)[C@H]3C2)OC1.
What is the InChIKey of (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide?
The InChIKey is RFODHSIIJZKRDJ-KEJFTWOCSA-N. The full InChI is InChI=1S/C28H45NO5Si/c1-26(2,3)35(6,7)34-23-13-20-14-28(32-17-27(4,5)18-33-28)15-21(20)24(23)25(31)29-22(16-30)19-11-9-8-10-12-19/h8-12,20-24,30H,13-18H2,1-7H3,(H,29,31)/t20-,21+,22-,23-,24-/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide?
(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide has a molecular weight of 503.76 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide is sourced from PubChem (CID 131667809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).