4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C33H55B2ClO4 — CID 158243683

IUPAC4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=CCCCCB1OC2CC3CC(C3(C)C)C2(C)O1.C=CCCCC[C@H](Cl)B1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C17H28BClO2.C16H27BO2/c1-5-6-7-8-9-15(19)18-20-14-11-12-10-13(16(12,2)3)17(14,4)21-18;1-5-6-7-8-9-17-18-14-11-12-10-13(15(12,2)3)16(14,4)19-17/h5,12-15H,1,6-11H2,2-4H3;5,12-14H,1,6-11H2,2-4H3/t12?,13?,14?,15-,17?;/m0./s1
InChIKeyGFWBKAUINUMREA-AKJYSGECSA-N
MW572.88 g/mol
LogP8.68
Rot. Bonds11

About 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 158243683) has the molecular formula C33H55B2ClO4 and a molecular weight of 572.88 g/mol. Its IUPAC name is 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID158243683
Molecular FormulaC33H55B2ClO4
Molecular Weight572.88 g/mol
Exact Mass572.40
IUPAC Name4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=CCCCCB1OC2CC3CC(C3(C)C)C2(C)O1.C=CCCCC[C@H](Cl)B1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C17H28BClO2.C16H27BO2/c1-5-6-7-8-9-15(19)18-20-14-11-12-10-13(16(12,2)3)17(14,4)21-18;1-5-6-7-8-9-17-18-14-11-12-10-13(15(12,2)3)16(14,4)19-17/h5,12-15H,1,6-11H2,2-4H3;5,12-14H,1,6-11H2,2-4H3/t12?,13?,14?,15-,17?;/m0./s1
InChIKeyGFWBKAUINUMREA-AKJYSGECSA-N
XLogP8.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 158243683) is 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C=CCCCCB1OC2CC3CC(C3(C)C)C2(C)O1.C=CCCCC[C@H](Cl)B1OC2CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is GFWBKAUINUMREA-AKJYSGECSA-N. The full InChI is InChI=1S/C17H28BClO2.C16H27BO2/c1-5-6-7-8-9-15(19)18-20-14-11-12-10-13(16(12,2)3)17(14,4)21-18;1-5-6-7-8-9-17-18-14-11-12-10-13(15(12,2)3)16(14,4)19-17/h5,12-15H,1,6-11H2,2-4H3;5,12-14H,1,6-11H2,2-4H3/t12?,13?,14?,15-,17?;/m0./s1.
What are the key properties of 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 572.88 g/mol, XLogP of 8.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 158243683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).