ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate

C22H29BO4 — CID 73112288

IUPACethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate
SMILESC=C(CB1OC2C3CCC(C)(C3(C)C)C2(c2ccccc2)O1)C(=O)OCC
InChIInChI=1S/C22H29BO4/c1-6-25-19(24)15(2)14-23-26-18-17-12-13-21(5,20(17,3)4)22(18,27-23)16-10-8-7-9-11-16/h7-11,17-18H,2,6,12-14H2,1,3-5H3
InChIKeyVHPMECGKENZDPO-UHFFFAOYSA-N
MW368.28 g/mol
LogP4.36
Rot. Bonds5

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

ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate (PubChem CID 73112288) has the molecular formula C22H29BO4 and a molecular weight of 368.28 g/mol. Its IUPAC name is ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate
PubChem CID73112288
Molecular FormulaC22H29BO4
Molecular Weight368.28 g/mol
Exact Mass368.22
IUPAC Nameethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate
SMILESC=C(CB1OC2C3CCC(C)(C3(C)C)C2(c2ccccc2)O1)C(=O)OCC
InChIInChI=1S/C22H29BO4/c1-6-25-19(24)15(2)14-23-26-18-17-12-13-21(5,20(17,3)4)22(18,27-23)16-10-8-7-9-11-16/h7-11,17-18H,2,6,12-14H2,1,3-5H3
InChIKeyVHPMECGKENZDPO-UHFFFAOYSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.36
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate (CID 73112288) is ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate is C=C(CB1OC2C3CCC(C)(C3(C)C)C2(c2ccccc2)O1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate?
The InChIKey is VHPMECGKENZDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO4/c1-6-25-19(24)15(2)14-23-26-18-17-12-13-21(5,20(17,3)4)22(18,27-23)16-10-8-7-9-11-16/h7-11,17-18H,2,6,12-14H2,1,3-5H3.
What are the key properties of ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate?
ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate has a molecular weight of 368.28 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate is sourced from PubChem (CID 73112288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).