ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate

C30H45BO4 — CID 135082944

IUPACethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate
SMILESCCCCC(CCCC)=C(CB1O[C@@H]2[C@H]3CC[C@](C)(C3(C)C)[C@]2(c2ccccc2)O1)C(=O)OCC
InChIInChI=1S/C30H45BO4/c1-7-10-15-22(16-11-8-2)24(27(32)33-9-3)21-31-34-26-25-19-20-29(6,28(25,4)5)30(26,35-31)23-17-13-12-14-18-23/h12-14,17-18,25-26H,7-11,15-16,19-21H2,1-6H3/t25-,26-,29-,30-/m1/s1
InChIKeyCBYJPERVXYQWOJ-OIWKEWRZSA-N
MW480.50 g/mol
LogP7.48
Rot. Bonds11

About ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate

ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate (PubChem CID 135082944) has the molecular formula C30H45BO4 and a molecular weight of 480.50 g/mol. Its IUPAC name is ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate
PubChem CID135082944
Molecular FormulaC30H45BO4
Molecular Weight480.50 g/mol
Exact Mass480.34
IUPAC Nameethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate
SMILESCCCCC(CCCC)=C(CB1O[C@@H]2[C@H]3CC[C@](C)(C3(C)C)[C@]2(c2ccccc2)O1)C(=O)OCC
InChIInChI=1S/C30H45BO4/c1-7-10-15-22(16-11-8-2)24(27(32)33-9-3)21-31-34-26-25-19-20-29(6,28(25,4)5)30(26,35-31)23-17-13-12-14-18-23/h12-14,17-18,25-26H,7-11,15-16,19-21H2,1-6H3/t25-,26-,29-,30-/m1/s1
InChIKeyCBYJPERVXYQWOJ-OIWKEWRZSA-N
XLogP7.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate?
The IUPAC name of ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate (CID 135082944) is ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate.
What is the SMILES notation for ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate?
The canonical SMILES for ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate is CCCCC(CCCC)=C(CB1O[C@@H]2[C@H]3CC[C@](C)(C3(C)C)[C@]2(c2ccccc2)O1)C(=O)OCC.
What is the InChIKey of ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate?
The InChIKey is CBYJPERVXYQWOJ-OIWKEWRZSA-N. The full InChI is InChI=1S/C30H45BO4/c1-7-10-15-22(16-11-8-2)24(27(32)33-9-3)21-31-34-26-25-19-20-29(6,28(25,4)5)30(26,35-31)23-17-13-12-14-18-23/h12-14,17-18,25-26H,7-11,15-16,19-21H2,1-6H3/t25-,26-,29-,30-/m1/s1.
What are the key properties of ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate?
ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate has a molecular weight of 480.50 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate is sourced from PubChem (CID 135082944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).