methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane

C21H37BO — CID 11141614

IUPACmethoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane
SMILESCOB([C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C)[C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C
InChIInChI=1S/C21H37BO/c1-12-8-10-14-16(20(14,3)4)18(12)22(23-7)19-13(2)9-11-15-17(19)21(15,5)6/h12-19H,8-11H2,1-7H3/t12-,13-,14+,15+,16+,17+,18+,19+/m0/s1
InChIKeyMEZSGBLLXHPHSQ-XENOPVEXSA-N
MW316.34 g/mol
LogP5.77
Rot. Bonds3

About methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane

methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane (PubChem CID 11141614) has the molecular formula C21H37BO and a molecular weight of 316.34 g/mol. Its IUPAC name is methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane.

Molecular Properties

Compound Namemethoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane
PubChem CID11141614
Molecular FormulaC21H37BO
Molecular Weight316.34 g/mol
Exact Mass316.29
IUPAC Namemethoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane
SMILESCOB([C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C)[C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C
InChIInChI=1S/C21H37BO/c1-12-8-10-14-16(20(14,3)4)18(12)22(23-7)19-13(2)9-11-15-17(19)21(15,5)6/h12-19H,8-11H2,1-7H3/t12-,13-,14+,15+,16+,17+,18+,19+/m0/s1
InChIKeyMEZSGBLLXHPHSQ-XENOPVEXSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.34
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane with MolForge

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Related Compounds

3,7,7-trimethylbicyclo[4.1.0]heptan-2-amine
CID 87633849
(1aR,4aR,7S,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 171038638
potassium trifluoro-[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]boranuide
CID 135043778
(1aS,4R,4aS,7S,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 162940151
(1aR,4R,4aR,7aS,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 15775267
3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile
CID 54163825
2-ethyl-6,6-dimethylbicyclo[3.1.0]hexane
CID 123448381
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
[(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-yl]-methylazanide
CID 163135876
N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
CID 23425053
(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 91746456
(1aR,4S,7S,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4,6,7,7a,7b-octahydrocyclopropa[e]azulene
CID 163060708

Frequently Asked Questions

What is the IUPAC name of methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane?
The IUPAC name of methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane (CID 11141614) is methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane.
What is the SMILES notation for methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane?
The canonical SMILES for methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane is COB([C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C)[C@H]1[C@H]2[C@@H](CC[C@@H]1C)C2(C)C.
What is the InChIKey of methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane?
The InChIKey is MEZSGBLLXHPHSQ-XENOPVEXSA-N. The full InChI is InChI=1S/C21H37BO/c1-12-8-10-14-16(20(14,3)4)18(12)22(23-7)19-13(2)9-11-15-17(19)21(15,5)6/h12-19H,8-11H2,1-7H3/t12-,13-,14+,15+,16+,17+,18+,19+/m0/s1.
What are the key properties of methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane?
methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane has a molecular weight of 316.34 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane is sourced from PubChem (CID 11141614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).