trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane

C21H37BClO2- — CID 134840991

About trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane

trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane (PubChem CID 134840991) has the molecular formula C21H37BClO2- and a molecular weight of 367.79 g/mol. Its IUPAC name is trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane.

Molecular Properties

• Compound Name: trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane
• PubChem CID: 134840991
• Molecular Formula: C21H37BClO2-
• Molecular Weight: 367.79 g/mol
• Exact Mass: 367.26
• IUPAC Name: trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane
• SMILES: C=C(CC)[C@@H](C)[B-]1(CCl)O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
• InChI: InChI=1S/C21H37BClO2/c1-4-16(2)17(3)22(15-23)24-20(18-11-7-5-8-12-18)21(25-22)19-13-9-6-10-14-19/h17-21H,2,4-15H2,1,3H3/q-1/t17-,20-,21-/m1/s1
• InChIKey: LQEGOQRDRPQHFG-DUXKGJEZSA-N
• XLogP: 6.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.79
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane?

The IUPAC name of trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane (CID 134840991) is trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane.

What is the SMILES notation for trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane?

The canonical SMILES for trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane is C=C(CC)[C@@H](C)[B-]1(CCl)O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.

What is the InChIKey of trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane?

The InChIKey is LQEGOQRDRPQHFG-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H37BClO2/c1-4-16(2)17(3)22(15-23)24-20(18-11-7-5-8-12-18)21(25-22)19-13-9-6-10-14-19/h17-21H,2,4-15H2,1,3H3/q-1/t17-,20-,21-/m1/s1.

What are the key properties of trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane?

trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane has a molecular weight of 367.79 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane is sourced from PubChem (CID 134840991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).