3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid

C19H24BClO4 — CID 175710141

IUPAC3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)Cc4cccc(C(=O)O)c4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C19H24BClO4/c1-18(2)13-9-14(18)19(3)15(10-13)24-20(25-19)16(21)8-11-5-4-6-12(7-11)17(22)23/h4-7,13-16H,8-10H2,1-3H3,(H,22,23)/t13-,14-,15+,16+,19-/m0/s1
InChIKeyUXYWSSKSIOFDSA-DBDOFBCQSA-N
MW362.66 g/mol
LogP3.80
Rot. Bonds4

About 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid

3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid (PubChem CID 175710141) has the molecular formula C19H24BClO4 and a molecular weight of 362.66 g/mol. Its IUPAC name is 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
PubChem CID175710141
Molecular FormulaC19H24BClO4
Molecular Weight362.66 g/mol
Exact Mass362.15
IUPAC Name3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)Cc4cccc(C(=O)O)c4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C19H24BClO4/c1-18(2)13-9-14(18)19(3)15(10-13)24-20(25-19)16(21)8-11-5-4-6-12(7-11)17(22)23/h4-7,13-16H,8-10H2,1-3H3,(H,22,23)/t13-,14-,15+,16+,19-/m0/s1
InChIKeyUXYWSSKSIOFDSA-DBDOFBCQSA-N
XLogP3.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.66
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?
The IUPAC name of 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid (CID 175710141) is 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?
The canonical SMILES for 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)Cc4cccc(C(=O)O)c4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?
The InChIKey is UXYWSSKSIOFDSA-DBDOFBCQSA-N. The full InChI is InChI=1S/C19H24BClO4/c1-18(2)13-9-14(18)19(3)15(10-13)24-20(25-19)16(21)8-11-5-4-6-12(7-11)17(22)23/h4-7,13-16H,8-10H2,1-3H3,(H,22,23)/t13-,14-,15+,16+,19-/m0/s1.
What are the key properties of 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid?
3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid has a molecular weight of 362.66 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 175710141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).