(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine

C24H35BN2O6 — CID 153494059

IUPAC(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1OCCO2
InChIInChI=1S/C24H35BN2O6/c1-14(2)18-22(29-8)26-17(21(27-18)28-7)13-15-9-10-16(20-19(15)30-11-12-31-20)25-32-23(3,4)24(5,6)33-25/h9-10,14,17-18H,11-13H2,1-8H3/t17-,18+/m0/s1
InChIKeyACWSMRRYOJZDGR-ZWKOTPCHSA-N
MW458.36 g/mol
LogP2.80
Rot. Bonds4

About (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine

(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine (PubChem CID 153494059) has the molecular formula C24H35BN2O6 and a molecular weight of 458.36 g/mol. Its IUPAC name is (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine
PubChem CID153494059
Molecular FormulaC24H35BN2O6
Molecular Weight458.36 g/mol
Exact Mass458.26
IUPAC Name(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1OCCO2
InChIInChI=1S/C24H35BN2O6/c1-14(2)18-22(29-8)26-17(21(27-18)28-7)13-15-9-10-16(20-19(15)30-11-12-31-20)25-32-23(3,4)24(5,6)33-25/h9-10,14,17-18H,11-13H2,1-8H3/t17-,18+/m0/s1
InChIKeyACWSMRRYOJZDGR-ZWKOTPCHSA-N
XLogP2.80
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine?
The IUPAC name of (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine (CID 153494059) is (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine.
What is the SMILES notation for (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine?
The canonical SMILES for (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine is COC1=N[C@H](C(C)C)C(OC)=N[C@H]1Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1OCCO2.
What is the InChIKey of (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine?
The InChIKey is ACWSMRRYOJZDGR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H35BN2O6/c1-14(2)18-22(29-8)26-17(21(27-18)28-7)13-15-9-10-16(20-19(15)30-11-12-31-20)25-32-23(3,4)24(5,6)33-25/h9-10,14,17-18H,11-13H2,1-8H3/t17-,18+/m0/s1.
What are the key properties of (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine?
(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine has a molecular weight of 458.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-[[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]-2,5-dihydropyrazine is sourced from PubChem (CID 153494059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).