3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane

C25H43BO2 — CID 177415942

IUPAC3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane
SMILESCOCOC=CCB([C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C)[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C25H43BO2/c1-22(2)18-9-11-24(22,5)20(15-18)26(13-8-14-28-17-27-7)21-16-19-10-12-25(21,6)23(19,3)4/h8,14,18-21H,9-13,15-17H2,1-7H3/t18-,19-,20+,21+,24-,25-/m0/s1
InChIKeyLYCPTWHECRXHPZ-IPGAFUANSA-N
MW386.43 g/mol
LogP7.05
Rot. Bonds7

About 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane

3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane (PubChem CID 177415942) has the molecular formula C25H43BO2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane.

Molecular Properties

Compound Name3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane
PubChem CID177415942
Molecular FormulaC25H43BO2
Molecular Weight386.43 g/mol
Exact Mass386.34
IUPAC Name3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane
SMILESCOCOC=CCB([C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C)[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C25H43BO2/c1-22(2)18-9-11-24(22,5)20(15-18)26(13-8-14-28-17-27-7)21-16-19-10-12-25(21,6)23(19,3)4/h8,14,18-21H,9-13,15-17H2,1-7H3/t18-,19-,20+,21+,24-,25-/m0/s1
InChIKeyLYCPTWHECRXHPZ-IPGAFUANSA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methoxymethyl-bis[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]silane
CID 57356787
(1S)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 59093744
(1R,2R,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 12859587
(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
CID 101328279
2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18684318
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
2-[2,2-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 57494932
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] formate
CID 13428328
dimethyl-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-trimethylsilylsilane
CID 554472
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxyboronic acid
CID 175508536
(1R,2R,4S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 123374537
3-methoxy-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-1-amine
CID 103228879

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane?
The IUPAC name of 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane (CID 177415942) is 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane.
What is the SMILES notation for 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane?
The canonical SMILES for 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane is COCOC=CCB([C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C)[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane?
The InChIKey is LYCPTWHECRXHPZ-IPGAFUANSA-N. The full InChI is InChI=1S/C25H43BO2/c1-22(2)18-9-11-24(22,5)20(15-18)26(13-8-14-28-17-27-7)21-16-19-10-12-25(21,6)23(19,3)4/h8,14,18-21H,9-13,15-17H2,1-7H3/t18-,19-,20+,21+,24-,25-/m0/s1.
What are the key properties of 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane?
3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane has a molecular weight of 386.43 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)prop-2-enyl-bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]borane is sourced from PubChem (CID 177415942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).