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

C20H35NO7 — CID 118199662

IUPACtert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-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](CCO)C3(CC3)N(C(=O)OC(C)(C)C)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C20H35NO7/c1-17(2,3)28-16(23)21-12-14-15(13(8-11-22)20(21)9-10-20)27-19(5,25-7)18(4,24-6)26-14/h13-15,22H,8-12H2,1-7H3/t13-,14-,15-,18+,19+/m1/s1
InChIKeyJRFCEISYXFLRNY-IHYABNQOSA-N
MW401.50 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 118199662) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
PubChem CID118199662
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Nametert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-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](CCO)C3(CC3)N(C(=O)OC(C)(C)C)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C20H35NO7/c1-17(2,3)28-16(23)21-12-14-15(13(8-11-22)20(21)9-10-20)27-19(5,25-7)18(4,24-6)26-14/h13-15,22H,8-12H2,1-7H3/t13-,14-,15-,18+,19+/m1/s1
InChIKeyJRFCEISYXFLRNY-IHYABNQOSA-N
XLogP2.28
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-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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Related Compounds

tert-butyl (2S,3S,4aR,8R,8aR)-2,3-dimethoxy-8-(methoxymethyl)-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126507074
tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118199316
tert-butyl (2S,3S,4aR,8S,8aR)-8-(1-fluoropropyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118199649
tert-butyl (2S,3S,4aR,8S,8aR)-8-(2,2-difluoroethenyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118197613
tert-butyl (2S,4aR,8S,8aR)-8-(2-hydroxypropan-2-yl)-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126501567
tert-butyl (2S,3S,4aR,8S,8aR)-8-formyl-2-hydroxy-3-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126540211
tert-butyl 8-ethenyl-3-methoxy-2,2,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 123459247
tert-butyl (2S,4aR,8S,8aR)-8-[(E)-but-1-enyl]-2-methoxy-2,3,3-trimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126501592
tert-butyl (2S,3S,4aR,8R,8aR)-8-[(3,5-difluorophenyl)-hydroxymethyl]-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 126539723
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
tert-butyl (5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171934913
tert-butyl 8-(2-hydroxypropan-2-yl)-2-methoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-3H-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 123990309

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate (CID 118199662) is tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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](CCO)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-(2-hydroxyethyl)-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 JRFCEISYXFLRNY-IHYABNQOSA-N. The full InChI is InChI=1S/C20H35NO7/c1-17(2,3)28-16(23)21-12-14-15(13(8-11-22)20(21)9-10-20)27-19(5,25-7)18(4,24-6)26-14/h13-15,22H,8-12H2,1-7H3/t13-,14-,15-,18+,19+/m1/s1.
What are the key properties of tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 401.50 g/mol, XLogP of 2.28, 4 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-(2-hydroxyethyl)-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 118199662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).