tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

C25H37NO6 — CID 126501581

IUPACtert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](C(O)c3ccccc3)C3(CC3)N(C(=O)OC(C)(C)C)C[C@H]2OC1(C)C
InChIInChI=1S/C25H37NO6/c1-22(2,3)32-21(28)26-15-17-20(31-24(6,29-7)23(4,5)30-17)18(25(26)13-14-25)19(27)16-11-9-8-10-12-16/h8-12,17-20,27H,13-15H2,1-7H3/t17-,18-,19?,20+,24+/m1/s1
InChIKeyMDFNERVQKJEIIQ-SRVRXILWSA-N
MW447.57 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (PubChem CID 126501581) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
PubChem CID126501581
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Nametert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](C(O)c3ccccc3)C3(CC3)N(C(=O)OC(C)(C)C)C[C@H]2OC1(C)C
InChIInChI=1S/C25H37NO6/c1-22(2,3)32-21(28)26-15-17-20(31-24(6,29-7)23(4,5)30-17)18(25(26)13-14-25)19(27)16-11-9-8-10-12-16/h8-12,17-20,27H,13-15H2,1-7H3/t17-,18-,19?,20+,24+/m1/s1
InChIKeyMDFNERVQKJEIIQ-SRVRXILWSA-N
XLogP4.04
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The IUPAC name of tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (CID 126501581) is tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.
What is the SMILES notation for tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The canonical SMILES for tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is CO[C@@]1(C)O[C@@H]2[C@@H](C(O)c3ccccc3)C3(CC3)N(C(=O)OC(C)(C)C)C[C@H]2OC1(C)C.
What is the InChIKey of tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The InChIKey is MDFNERVQKJEIIQ-SRVRXILWSA-N. The full InChI is InChI=1S/C25H37NO6/c1-22(2,3)32-21(28)26-15-17-20(31-24(6,29-7)23(4,5)30-17)18(25(26)13-14-25)19(27)16-11-9-8-10-12-16/h8-12,17-20,27H,13-15H2,1-7H3/t17-,18-,19?,20+,24+/m1/s1.
What are the key properties of tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate has a molecular weight of 447.57 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4aR,8R,8aR)-8-[hydroxy(phenyl)methyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 126501581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).