methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

C17H27NO7 — CID 58215513

IUPACmethyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](CCC#N)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C17H27NO7/c1-15(22-4)16(2,23-5)25-13-11(7-6-8-18)9-17(20,14(19)21-3)10-12(13)24-15/h11-13,20H,6-7,9-10H2,1-5H3/t11-,12+,13+,15-,16-,17-/m0/s1
InChIKeyCCKMOQWDZUWUGQ-TWSGEUAMSA-N
MW357.40 g/mol
LogP1.11
Rot. Bonds5

About methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate

methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (PubChem CID 58215513) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
PubChem CID58215513
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Namemethyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](CCC#N)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1
InChIInChI=1S/C17H27NO7/c1-15(22-4)16(2,23-5)25-13-11(7-6-8-18)9-17(20,14(19)21-3)10-12(13)24-15/h11-13,20H,6-7,9-10H2,1-5H3/t11-,12+,13+,15-,16-,17-/m0/s1
InChIKeyCCKMOQWDZUWUGQ-TWSGEUAMSA-N
XLogP1.11
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate (CID 58215513) is methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is COC(=O)[C@]1(O)C[C@H](CCC#N)[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C1.
What is the InChIKey of methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is CCKMOQWDZUWUGQ-TWSGEUAMSA-N. The full InChI is InChI=1S/C17H27NO7/c1-15(22-4)16(2,23-5)25-13-11(7-6-8-18)9-17(20,14(19)21-3)10-12(13)24-15/h11-13,20H,6-7,9-10H2,1-5H3/t11-,12+,13+,15-,16-,17-/m0/s1.
What are the key properties of methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate?
methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,6S,8S,8aR)-8-(2-cyanoethyl)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 58215513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).