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

C18H29NO7 — CID 126540211

IUPACtert-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
SMILESCO[C@@]1(C)O[C@@H]2CN(C(=O)OC(C)(C)C)C3(CC3)[C@H](C=O)[C@H]2O[C@]1(C)O
InChIInChI=1S/C18H29NO7/c1-15(2,3)26-14(21)19-9-12-13(11(10-20)18(19)7-8-18)25-16(4,22)17(5,23-6)24-12/h10-13,22H,7-9H2,1-6H3/t11-,12-,13-,16+,17+/m1/s1
InChIKeyCYXRWORFVPNQBR-LWQKMWDQSA-N
MW371.43 g/mol
LogP1.44
Rot. Bonds2

About 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

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 (PubChem CID 126540211) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126540211
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Nametert-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
SMILESCO[C@@]1(C)O[C@@H]2CN(C(=O)OC(C)(C)C)C3(CC3)[C@H](C=O)[C@H]2O[C@]1(C)O
InChIInChI=1S/C18H29NO7/c1-15(2,3)26-14(21)19-9-12-13(11(10-20)18(19)7-8-18)25-16(4,22)17(5,23-6)24-12/h10-13,22H,7-9H2,1-6H3/t11-,12-,13-,16+,17+/m1/s1
InChIKeyCYXRWORFVPNQBR-LWQKMWDQSA-N
XLogP1.44
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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,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,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,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
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-(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,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 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
tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate
CID 130676124

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]1(C)O[C@@H]2CN(C(=O)OC(C)(C)C)C3(CC3)[C@H](C=O)[C@H]2O[C@]1(C)O.
What is the InChIKey of 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?
The InChIKey is CYXRWORFVPNQBR-LWQKMWDQSA-N. The full InChI is InChI=1S/C18H29NO7/c1-15(2,3)26-14(21)19-9-12-13(11(10-20)18(19)7-8-18)25-16(4,22)17(5,23-6)24-12/h10-13,22H,7-9H2,1-6H3/t11-,12-,13-,16+,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 371.43 g/mol, XLogP of 1.44, 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-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 is sourced from PubChem (CID 126540211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).