propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate

C22H31BO5 — CID 67534798

IUPACpropan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate
SMILESCOc1ccc(C(=O)OC(C)C)cc1CB1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C22H31BO5/c1-13(2)26-20(24)14-7-8-17(25-6)15(9-14)12-23-27-19-11-16-10-18(21(16,3)4)22(19,5)28-23/h7-9,13,16,18-19H,10-12H2,1-6H3
InChIKeyNPGLNCKUADOLIL-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.07
Rot. Bonds5

About propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate

propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate (PubChem CID 67534798) has the molecular formula C22H31BO5 and a molecular weight of 386.30 g/mol. Its IUPAC name is propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate
PubChem CID67534798
Molecular FormulaC22H31BO5
Molecular Weight386.30 g/mol
Exact Mass386.23
IUPAC Namepropan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate
SMILESCOc1ccc(C(=O)OC(C)C)cc1CB1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C22H31BO5/c1-13(2)26-20(24)14-7-8-17(25-6)15(9-14)12-23-27-19-11-16-10-18(21(16,3)4)22(19,5)28-23/h7-9,13,16,18-19H,10-12H2,1-6H3
InChIKeyNPGLNCKUADOLIL-UHFFFAOYSA-N
XLogP4.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid
CID 142704725
tert-butyl 2,3-difluoro-6-methoxy-5-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
CID 153367847
methyl 4-methoxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
CID 171373954
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
(2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 70267333
(1R,2R,6S,8R)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91272784
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
(2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 163825153
propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate?
The IUPAC name of propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate (CID 67534798) is propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate?
The canonical SMILES for propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate is COc1ccc(C(=O)OC(C)C)cc1CB1OC2CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate?
The InChIKey is NPGLNCKUADOLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BO5/c1-13(2)26-20(24)14-7-8-17(25-6)15(9-14)12-23-27-19-11-16-10-18(21(16,3)4)22(19,5)28-23/h7-9,13,16,18-19H,10-12H2,1-6H3.
What are the key properties of propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate?
propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate has a molecular weight of 386.30 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate is sourced from PubChem (CID 67534798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).