tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate

C18H31NO7 — CID 126506664

IUPACtert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[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](O)C3(CC3)N(C(=O)OC(C)(C)C)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H31NO7/c1-15(2,3)26-14(21)19-10-11-12(13(20)18(19)8-9-18)25-17(5,23-7)16(4,22-6)24-11/h11-13,20H,8-10H2,1-7H3/t11-,12+,13-,16+,17+/m1/s1
InChIKeyGKXWTTQEZOXIMD-PJSWFKRJSA-N
MW373.45 g/mol
LogP1.64
Rot. Bonds2

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

tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (PubChem CID 126506664) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
PubChem CID126506664
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Nametert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[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](O)C3(CC3)N(C(=O)OC(C)(C)C)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H31NO7/c1-15(2,3)26-14(21)19-10-11-12(13(20)18(19)8-9-18)25-17(5,23-7)16(4,22-6)24-11/h11-13,20H,8-10H2,1-7H3/t11-,12+,13-,16+,17+/m1/s1
InChIKeyGKXWTTQEZOXIMD-PJSWFKRJSA-N
XLogP1.64
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[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,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (CID 126506664) is tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[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,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[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](O)C3(CC3)N(C(=O)OC(C)(C)C)C[C@H]2O[C@]1(C)OC.
What is the InChIKey of tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
The InChIKey is GKXWTTQEZOXIMD-PJSWFKRJSA-N. The full InChI is InChI=1S/C18H31NO7/c1-15(2,3)26-14(21)19-10-11-12(13(20)18(19)8-9-18)25-17(5,23-7)16(4,22-6)24-11/h11-13,20H,8-10H2,1-7H3/t11-,12+,13-,16+,17+/m1/s1.
What are the key properties of tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate?
tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4aR,8S,8aR)-8-hydroxy-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 126506664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).