methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide

C29H52BO4- — CID 134884249

IUPACmethoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide
SMILESCOCCOCO/C(C)=C\C[B-](OC)([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C29H52BO4/c1-19(34-18-33-13-12-31-8)10-11-30(32-9,26-16-22-14-24(20(26)2)28(22,4)5)27-17-23-15-25(21(27)3)29(23,6)7/h10,20-27H,11-18H2,1-9H3/q-1/b19-10-/t20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyILTFHTHEPTWOTD-VDSVAYTGSA-N
MW475.54 g/mol
LogP7.26
Rot. Bonds11

About methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide

methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide (PubChem CID 134884249) has the molecular formula C29H52BO4- and a molecular weight of 475.54 g/mol. Its IUPAC name is methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide.

Molecular Properties

Compound Namemethoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide
PubChem CID134884249
Molecular FormulaC29H52BO4-
Molecular Weight475.54 g/mol
Exact Mass475.40
IUPAC Namemethoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide
SMILESCOCCOCO/C(C)=C\C[B-](OC)([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C29H52BO4/c1-19(34-18-33-13-12-31-8)10-11-30(32-9,26-16-22-14-24(20(26)2)28(22,4)5)27-17-23-15-25(21(27)3)29(23,6)7/h10,20-27H,11-18H2,1-9H3/q-1/b19-10-/t20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyILTFHTHEPTWOTD-VDSVAYTGSA-N
XLogP7.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(2-methoxyethoxymethoxy)prop-2-enyl]-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 102353405
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanamine
CID 124915343
2-(2-methoxyethoxy)ethoxymethyl acetate
CID 87088322
2-methyl-4-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
CID 57214360
2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal
CID 76500407
3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 22117966
2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one
CID 67892439
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate
CID 15463308
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
methoxy-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 124762137
2-methoxyethoxymethyl cyclohexanecarboxylate
CID 11287380

Frequently Asked Questions

What is the IUPAC name of methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide?
The IUPAC name of methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide (CID 134884249) is methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide.
What is the SMILES notation for methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide?
The canonical SMILES for methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide is COCCOCO/C(C)=C\C[B-](OC)([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide?
The InChIKey is ILTFHTHEPTWOTD-VDSVAYTGSA-N. The full InChI is InChI=1S/C29H52BO4/c1-19(34-18-33-13-12-31-8)10-11-30(32-9,26-16-22-14-24(20(26)2)28(22,4)5)27-17-23-15-25(21(27)3)29(23,6)7/h10,20-27H,11-18H2,1-9H3/q-1/b19-10-/t20-,21-,22+,23+,24-,25-,26-,27-/m1/s1.
What are the key properties of methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide?
methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide has a molecular weight of 475.54 g/mol, XLogP of 7.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[(Z)-3-(2-methoxyethoxymethoxy)but-2-enyl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranuide is sourced from PubChem (CID 134884249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).